441867
  -OEChem-04232403062D

 84 89  0     1  0  0  0  0  0999 V2000
    7.7662    1.7624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.4411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1621    5.2761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.4411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7972    6.9411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.4411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -6.4411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -5.4411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8982    2.2591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9021    1.2591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0380    0.7558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0303    2.7558    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0260   -0.2858    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9260   -0.8101    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1701    1.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662    2.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2358    3.7284    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8140    0.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6327    2.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8261   -0.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    3.8352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0761   -0.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9386   -1.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1624    3.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1619    0.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0635   -1.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.4411    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5650    4.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5708    4.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7709    5.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.9411    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9038    5.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.9411    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -5.4411    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -3.9411    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -4.9411    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5369   -3.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -6.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6333    1.6926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7725    0.3279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6654   -1.2294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5591    1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9602    0.6690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9519    2.8342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5560    2.1424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4565    4.3078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4261    0.6567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0163    1.3418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000    2.4296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1680    3.2418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0419   -0.8670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4357   -0.1727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8129    4.0293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0930    4.4412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738   -0.2240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4640   -0.9091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1544   -2.4762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5482   -1.7819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4703    3.7905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6242    3.5603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8544    2.7143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4739    0.7533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    0.5296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   -0.3182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4539   -1.7819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477   -2.4762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5386   -2.7501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3019    2.0745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9815    4.1706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7009    3.7573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3367    5.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.3211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.5611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.7511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.3211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.5611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -6.0611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -2.9042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -3.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.1311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930   -6.4042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -7.2511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130   -7.4781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  1  0  0  0
  1 68  1  0  0  0  0
 27  2  1  1  0  0  0
 31  2  1  1  0  0  0
  3 29  1  0  0  0  0
  3 32  1  0  0  0  0
  4 31  1  0  0  0  0
  4 35  1  0  0  0  0
  5 32  2  0  0  0  0
 33  6  1  1  0  0  0
  6 77  1  0  0  0  0
 34  7  1  6  0  0  0
  7 38  1  0  0  0  0
 36  8  1  1  0  0  0
  8 81  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 39  1  1  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 40  1  6  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 24  1  1  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 13 25  1  1  0  0  0
 14 20  1  0  0  0  0
 14 23  1  0  0  0  0
 14 41  1  1  0  0  0
 15 16  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 21  1  0  0  0  0
 17 28  1  1  0  0  0
 17 46  1  0  0  0  0
 18 20  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 21  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 26  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 27  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 26 27  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 27 67  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 30 32  1  0  0  0  0
 30 71  1  0  0  0  0
 31 33  1  0  0  0  0
 31 72  1  0  0  0  0
 33 34  1  0  0  0  0
 33 73  1  0  0  0  0
 34 36  1  0  0  0  0
 34 74  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  6  0  0  0
 35 75  1  0  0  0  0
 36 76  1  0  0  0  0
 37 78  1  0  0  0  0
 37 79  1  0  0  0  0
 37 80  1  0  0  0  0
 38 82  1  0  0  0  0
 38 83  1  0  0  0  0
 38 84  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
441867

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
968

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAAAAAAAAAAAAAAAAYIAAAA0YMEAAAAAAGDAAAAAGgAACAAAD1SwgAMCCAAABgCIAiDSCAAAAAAgAAAACAAAAEgRFAIAIQAiUAAFgAAPIQPA4PwPgAAAAAAAAADAAAYAADAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyl-2-oxanyl]oxy]-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[(3<I>S</I>,5<I>R</I>,8<I>R</I>,9<I>S</I>,10<I>S</I>,13<I>R</I>,14<I>S</I>,17<I>R</I>)-3-[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>S</I>,6<I>S</I>)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2<I>H</I>-furan-5-one

> <PUBCHEM_IUPAC_NAME>
3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,3S,4R,5S,6S)-4-methoxy-6-methyl-3,5-bis(oxidanyl)oxan-2-yl]oxy-10,13-dimethyl-14-oxidanyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H46O8/c1-16-24(32)26(35-4)25(33)27(37-16)38-19-7-10-28(2)18(14-19)5-6-22-21(28)8-11-29(3)20(9-12-30(22,29)34)17-13-23(31)36-15-17/h13,16,18-22,24-27,32-34H,5-12,14-15H2,1-4H3/t16-,18+,19-,20+,21-,22+,24-,25-,26+,27-,28-,29+,30-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VPUNMTHWNSJUOG-BAOINKAISA-N

> <PUBCHEM_XLOGP3>
2.1

> <PUBCHEM_EXACT_MASS>
534.31926842

> <PUBCHEM_MOLECULAR_FORMULA>
C30H46O8

> <PUBCHEM_MOLECULAR_WEIGHT>
534.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)O)OC)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O)OC)O

> <PUBCHEM_CACTVS_TPSA>
115

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
534.31926842

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
13

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
9  1  5
10  39  5
11  40  6
12  24  5
13  25  5
14  41  5
17  28  5
27  2  5
31  2  5
35  37  6
33  6  5
34  7  6
36  8  5

$$$$
