(8S,9R,10S,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-9-[(8R,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-1-yl]-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

C42H58O9 — CID 90694328

IUPAC(8S,9R,10S,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-9-[(8R,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-1-yl]-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12C1CC(=O)C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)CC[C@@H]3[C@]21C
InChIInChI=1S/C42H58O9/c1-36-13-9-25(45)17-23(36)6-8-31-30-12-16-41(51,35(49)22-44)38(30,3)20-33(47)42(31,36)32-19-26(46)18-24-5-7-27-28-11-15-40(50,34(48)21-43)37(28,2)14-10-29(27)39(24,32)4/h17-18,27-33,43-44,47,50-51H,5-16,19-22H2,1-4H3/t27-,28-,29-,30-,31-,32?,33-,36-,37-,38-,39-,40-,41-,42-/m0/s1
InChIKeyLMDZXOCIENKBJG-ZADUQCKCSA-N
MW706.92 g/mol
LogP4.20
Rot. Bonds5

About (8S,9R,10S,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-9-[(8R,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-1-yl]-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

(8S,9R,10S,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-9-[(8R,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-1-yl]-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 90694328) has the molecular formula C42H58O9 and a molecular weight of 706.92 g/mol. Its IUPAC name is (8S,9R,10S,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-9-[(8R,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-1-yl]-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9R,10S,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-9-[(8R,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-1-yl]-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID90694328
Molecular FormulaC42H58O9
Molecular Weight706.92 g/mol
Exact Mass706.41
IUPAC Name(8S,9R,10S,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-9-[(8R,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-1-yl]-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12C1CC(=O)C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)CC[C@@H]3[C@]21C
InChIInChI=1S/C42H58O9/c1-36-13-9-25(45)17-23(36)6-8-31-30-12-16-41(51,35(49)22-44)38(30,3)20-33(47)42(31,36)32-19-26(46)18-24-5-7-27-28-11-15-40(50,34(48)21-43)37(28,2)14-10-29(27)39(24,32)4/h17-18,27-33,43-44,47,50-51H,5-16,19-22H2,1-4H3/t27-,28-,29-,30-,31-,32?,33-,36-,37-,38-,39-,40-,41-,42-/m0/s1
InChIKeyLMDZXOCIENKBJG-ZADUQCKCSA-N
XLogP4.20
TPSA169.43 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500706.92
LogP ≤ 54.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (8S,9R,10S,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-9-[(8R,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-1-yl]-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(8S,9S,10R,11S,13S,14S,17R)-17-acetyl-11,17-dihydroxy-1-[(8S,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-9-yl]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 91169656
(8S,9R,10S,11S,13S,14S,17R)-9,11,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 57210719
(8R,9S,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 163285195
(8S,9S,10S,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-9-(1-hydroxyethyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 57105865
(8R,10R,13S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 53477676
(10R,11R,13S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 56635598
(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;λ2-plumbane
CID 173344582
(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;hydrochloride
CID 66696733
10-(chloromethyl)-17-hydroxy-17-(2-hydroxyacetyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 632389
[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate
CID 57072238
(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1-phenyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 175286684
acetic acid;bis((8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one)
CID 68514284

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10S,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-9-[(8R,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-1-yl]-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9R,10S,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-9-[(8R,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-1-yl]-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 90694328) is (8S,9R,10S,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-9-[(8R,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-1-yl]-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9R,10S,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-9-[(8R,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-1-yl]-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9R,10S,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-9-[(8R,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-1-yl]-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12C1CC(=O)C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)CC[C@@H]3[C@]21C.
What is the InChIKey of (8S,9R,10S,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-9-[(8R,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-1-yl]-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is LMDZXOCIENKBJG-ZADUQCKCSA-N. The full InChI is InChI=1S/C42H58O9/c1-36-13-9-25(45)17-23(36)6-8-31-30-12-16-41(51,35(49)22-44)38(30,3)20-33(47)42(31,36)32-19-26(46)18-24-5-7-27-28-11-15-40(50,34(48)21-43)37(28,2)14-10-29(27)39(24,32)4/h17-18,27-33,43-44,47,50-51H,5-16,19-22H2,1-4H3/t27-,28-,29-,30-,31-,32?,33-,36-,37-,38-,39-,40-,41-,42-/m0/s1.
What are the key properties of (8S,9R,10S,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-9-[(8R,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-1-yl]-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
(8S,9R,10S,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-9-[(8R,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-1-yl]-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 706.92 g/mol, XLogP of 4.20, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10S,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-9-[(8R,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-1-yl]-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 90694328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).