162343285
  -OEChem-03132309152D

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M  END
> <PUBCHEM_COMPOUND_CID>
162343285

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1450

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
14

> <PUBCHEM_CACTVS_HBOND_DONOR>
9

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PAAAAAAAAAAAAAAAAAAAAYAAAAA0aIECAAAAAGCAAAAAGgAACAAAD1SwgAMCCAAABgCIAqBSAAAAAAAgAAAACAEAAAgREBIAAQAiQAAFwAAPAAPI6PyPgAAAAAAAAADAAAQAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,9R,13R,14S)-3-hydroxy-17-[(1R,4R)-5-hydroxy-1,5-dimethyl-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-hexyl]-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,9R,13R,14S)-3-hydroxy-17-[(2R,5R)-6-hydroxy-6-methyl-5-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxymethyl]-2-oxanyl]oxy]heptan-2-yl]-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>S</I>,9<I>R</I>,13<I>R</I>,14<I>S</I>)-3-hydroxy-17-[(2<I>R</I>,5<I>R</I>)-6-hydroxy-6-methyl-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyheptan-2-yl]-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one

> <PUBCHEM_IUPAC_NAME>
(3S,9R,13R,14S)-3-hydroxy-17-[(2R,5R)-6-hydroxy-6-methyl-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyheptan-2-yl]-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,9R,13R,14S)-17-[(2R,5R)-5-[6-[[6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-methyl-6-oxidanyl-heptan-2-yl]-4,4,9,13,14-pentamethyl-3-oxidanyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,9R,13R,14S)-3-hydroxy-17-[(1R,4R)-5-hydroxy-1,5-dimethyl-4-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl)oxymethyl]tetrahydropyran-2-yl]oxy-hexyl]-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C42H70O14/c1-20(21-15-16-40(6)26-12-10-22-23(11-13-27(44)38(22,2)3)42(26,8)28(45)17-41(21,40)7)9-14-29(39(4,5)52)56-37-35(51)33(49)31(47)25(55-37)19-53-36-34(50)32(48)30(46)24(18-43)54-36/h10,20-21,23-27,29-37,43-44,46-52H,9,11-19H2,1-8H3/t20-,21?,23?,24?,25?,26?,27+,29-,30?,31?,32?,33?,34?,35?,36?,37?,40+,41-,42+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DIMVUFICPPIRQD-WJJUJDDLSA-N

> <PUBCHEM_XLOGP3_AA>
1.3

> <PUBCHEM_EXACT_MASS>
798.47655690

> <PUBCHEM_MOLECULAR_FORMULA>
C42H70O14

> <PUBCHEM_MOLECULAR_WEIGHT>
799.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCC(C(C)(C)O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)C3CCC4(C3(CC(=O)C5(C4CC=C6C5CCC(C6(C)C)O)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CC[C@H](C(C)(C)O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)C3CC[C@@]4([C@@]3(CC(=O)[C@@]5(C4CC=C6C5CC[C@@H](C6(C)C)O)C)C)C

> <PUBCHEM_CACTVS_TPSA>
236

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
798.47655690

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
56

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
13

> <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>
52  11  3
53  12  3
55  13  3
15  26  6
16  27  5
17  25  3
18  30  5
19  22  3
35  2  5
23  31  3
28  37  5
41  3  6
45  3  3
48  50  3
54  56  3
46  6  3
47  7  3
49  8  3
51  9  3

$$$$
