(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

C42H58O8 — CID 91169656

IUPAC(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
SMILESCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC([C@]56CC[C@@]7(C)[C@@H](CC[C@]7(O)C(=O)CO)[C@@H]5CCC5=CC(=O)CC[C@@]56C)[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChIInChI=1S/C42H58O8/c1-23(44)41(49)14-11-29-28-8-6-25-19-27(46)20-33(39(25,5)35(28)32(47)21-38(29,41)4)40-17-16-37(3)30(12-15-42(37,50)34(48)22-43)31(40)9-7-24-18-26(45)10-13-36(24,40)2/h18-19,28-33,35,43,47,49-50H,6-17,20-22H2,1-5H3/t28-,29-,30-,31-,32-,33?,35+,36-,37-,38-,39+,40-,41-,42-/m0/s1
InChIKeyLJPTUVXZGYESSD-FMLDUSNXSA-N
MW690.92 g/mol
LogP5.23
Rot. Bonds4

About (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

(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 (PubChem CID 91169656) has the molecular formula C42H58O8 and a molecular weight of 690.92 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91169656
Molecular FormulaC42H58O8
Molecular Weight690.92 g/mol
Exact Mass690.41
IUPAC Name(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
SMILESCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC([C@]56CC[C@@]7(C)[C@@H](CC[C@]7(O)C(=O)CO)[C@@H]5CCC5=CC(=O)CC[C@@]56C)[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChIInChI=1S/C42H58O8/c1-23(44)41(49)14-11-29-28-8-6-25-19-27(46)20-33(39(25,5)35(28)32(47)21-38(29,41)4)40-17-16-37(3)30(12-15-42(37,50)34(48)22-43)31(40)9-7-24-18-26(45)10-13-36(24,40)2/h18-19,28-33,35,43,47,49-50H,6-17,20-22H2,1-5H3/t28-,29-,30-,31-,32-,33?,35+,36-,37-,38-,39+,40-,41-,42-/m0/s1
InChIKeyLJPTUVXZGYESSD-FMLDUSNXSA-N
XLogP5.23
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.92
LogP ≤ 55.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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
[(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
(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
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
(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
(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
disodium;[(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] dihydrogen phosphate;hydride
CID 174989853
[(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] cyclopropanecarboxylate
CID 175202000
[(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] methanesulfonate
CID 87387478
[(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] 2,2-dimethylpropanoate
CID 174484399
(10R,13S,17R)-17-acetyl-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 42620534

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC([C@]56CC[C@@]7(C)[C@@H](CC[C@]7(O)C(=O)CO)[C@@H]5CCC5=CC(=O)CC[C@@]56C)[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C.
What is the InChIKey of (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?
The InChIKey is LJPTUVXZGYESSD-FMLDUSNXSA-N. The full InChI is InChI=1S/C42H58O8/c1-23(44)41(49)14-11-29-28-8-6-25-19-27(46)20-33(39(25,5)35(28)32(47)21-38(29,41)4)40-17-16-37(3)30(12-15-42(37,50)34(48)22-43)31(40)9-7-24-18-26(45)10-13-36(24,40)2/h18-19,28-33,35,43,47,49-50H,6-17,20-22H2,1-5H3/t28-,29-,30-,31-,32-,33?,35+,36-,37-,38-,39+,40-,41-,42-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 690.92 g/mol, XLogP of 5.23, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 91169656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).