15225967
  -OEChem-04292400132D

 82 84  0     1  0  0  0  0  0999 V2000
    2.6229    1.1720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6067   -1.7399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2495   -0.0451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7745    0.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7946    2.1442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1527    0.6721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1527    1.6720    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2065    0.3673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2065    1.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6229    1.1720    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0188    0.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0188    2.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8958   -0.5832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8848    1.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1527   -0.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1527    2.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7948    2.1789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8848    0.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8028    3.2205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0027    3.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9007    3.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5637   -1.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7947    2.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2847    1.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -0.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6708    3.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2530   -2.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2847    1.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    4.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5348    3.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9209   -3.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2846    1.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6102   -3.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2780   -4.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317   -4.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7745    0.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8062   -0.2350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4575    2.5437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6691    2.2860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3412    0.6197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6202   -0.3029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4173   -0.3029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7032   -1.1725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5327   -0.3279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1527   -0.9479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7727   -0.3279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7727    2.6720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1527    3.2920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5327    2.6720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4217    0.3621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8040    3.8405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4622    3.5173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2980    4.2173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4998    4.2142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1106   -1.6195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9462   -0.8396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3797    2.3726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6941    2.7791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3129    1.7090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7442    1.0034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5885    0.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8252    1.6109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7061   -1.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -2.7659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6996    1.0903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3853    0.6838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2946    4.7148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6770    5.3371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0546    4.7195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5325    2.5938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0730    3.5218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5275   -2.8945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8166   -5.1312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6921   -5.1786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7395   -4.3031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5038   -3.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0250   -4.3069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7596   -4.7857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7673   -0.2192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3944    0.3935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7816    1.0207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  6  0  0  0
  1 59  1  0  0  0  0
  2 25  1  0  0  0  0
  2 70  1  0  0  0  0
  3 25  2  0  0  0  0
  4 32  1  0  0  0  0
  4 36  1  0  0  0  0
  5 32  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  1  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  6  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 37  1  6  0  0  0
  9 10  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 18  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  2  0  0  0  0
 13 22  1  1  0  0  0
 13 25  1  0  0  0  0
 13 43  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 19  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  1  0  0  0
 18 50  1  0  0  0  0
 19 21  1  0  0  0  0
 19 26  1  1  0  0  0
 19 51  1  0  0  0  0
 20 21  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 27  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 28  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  2  0  0  0  0
 27 31  1  0  0  0  0
 27 63  1  0  0  0  0
 27 64  1  0  0  0  0
 28 32  1  0  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 31 33  2  0  0  0  0
 31 73  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 74  1  0  0  0  0
 34 75  1  0  0  0  0
 34 76  1  0  0  0  0
 35 77  1  0  0  0  0
 35 78  1  0  0  0  0
 35 79  1  0  0  0  0
 36 80  1  0  0  0  0
 36 81  1  0  0  0  0
 36 82  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15225967

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
998

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAgQAAAAAAAAECAAAAAGgAACAAADxSggAICCAAABgCIAiDSCAAAAAAgAAAACAEAAAgIEBIAAQAAQAAEgAAIgAPKyPCPgAAAAAAAAAAAAAAAAAAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-2-[(2R,3R,3aR,6S,7S,9bR)-2-hydroxy-7-isopropenyl-6-(3-methoxy-3-oxo-propyl)-3a,6,9b-trimethyl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-hept-5-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2-[(2R,3R,3aR,6S,7S,9bR)-2-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-(1-methylethenyl)-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-heptenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>)-2-[(2<I>R</I>,3<I>R</I>,3<I>a</I><I>R</I>,6<I>S</I>,7<I>S</I>,9<I>b</I><I>R</I>)-2-hydroxy-6-(3-methoxy-3-oxopropyl)-3<I>a</I>,6,9<I>b</I>-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methylhept-5-enoic acid

> <PUBCHEM_IUPAC_NAME>
(2R)-2-[(2R,3R,3aR,6S,7S,9bR)-2-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methylhept-5-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(3-methoxy-3-oxidanylidene-propyl)-3a,6,9b-trimethyl-2-oxidanyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-hept-5-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2-[(2R,3R,3aR,6S,7S,9bR)-2-hydroxy-7-isopropenyl-6-(3-keto-3-methoxy-propyl)-3a,6,9b-trimethyl-1,2,3,4,7,8-hexahydrobenz[e]inden-3-yl]-6-methyl-hept-5-enoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H46O5/c1-19(2)10-9-11-21(28(34)35)27-25(32)18-31(7)24-13-12-22(20(3)4)29(5,16-15-26(33)36-8)23(24)14-17-30(27,31)6/h10,13-14,21-22,25,27,32H,3,9,11-12,15-18H2,1-2,4-8H3,(H,34,35)/t21-,22+,25-,27+,29+,30-,31+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KBQBNLHZTLWXML-SMFZDKLCSA-N

> <PUBCHEM_XLOGP3_AA>
6.2

> <PUBCHEM_EXACT_MASS>
498.33452456

> <PUBCHEM_MOLECULAR_FORMULA>
C31H46O5

> <PUBCHEM_MOLECULAR_WEIGHT>
498.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCCC(C1C(CC2(C1(CC=C3C2=CCC(C3(C)CCC(=O)OC)C(=C)C)C)C)O)C(=O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3C2=CC[C@H]([C@]3(C)CCC(=O)OC)C(=C)C)C)C)O)C(=O)O)C

> <PUBCHEM_CACTVS_TPSA>
83.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
498.33452456

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <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>
10  1  6
13  22  5
17  24  5
19  26  5
6  15  5
7  16  6
8  37  6

$$$$
