(8S,9S,10S,13R,14S,17R)-2-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-5-yl]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

C54H86O2 — CID 10581016

IUPAC(8S,9S,10S,13R,14S,17R)-2-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-5-yl]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C(C56CC[C@H]7[C@@H]8CC[C@H]([C@H](C)CCCC(C)C)[C@@]8(C)CC[C@@H]7[C@@]5(C)CCC(=O)C6)=C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C54H86O2/c1-34(2)13-11-15-36(5)42-19-21-44-40-18-17-38-31-49(56)48(33-52(38,9)46(40)25-27-50(42,44)7)54-30-24-41-45-22-20-43(37(6)16-12-14-35(3)4)51(45,8)28-26-47(41)53(54,10)29-23-39(55)32-54/h31,33-37,40-47H,11-30,32H2,1-10H3/t36-,37-,40+,41+,42-,43-,44+,45+,46+,47+,50-,51-,52+,53-,54?/m1/s1
InChIKeyZQEAIGAVBKUPGS-BWNLFPGYSA-N
MW767.28 g/mol
LogP14.80
Rot. Bonds11

About (8S,9S,10S,13R,14S,17R)-2-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-5-yl]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

(8S,9S,10S,13R,14S,17R)-2-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-5-yl]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 10581016) has the molecular formula C54H86O2 and a molecular weight of 767.28 g/mol. Its IUPAC name is (8S,9S,10S,13R,14S,17R)-2-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-5-yl]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9S,10S,13R,14S,17R)-2-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-5-yl]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID10581016
Molecular FormulaC54H86O2
Molecular Weight767.28 g/mol
Exact Mass766.66
IUPAC Name(8S,9S,10S,13R,14S,17R)-2-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-5-yl]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C(C56CC[C@H]7[C@@H]8CC[C@H]([C@H](C)CCCC(C)C)[C@@]8(C)CC[C@@H]7[C@@]5(C)CCC(=O)C6)=C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C54H86O2/c1-34(2)13-11-15-36(5)42-19-21-44-40-18-17-38-31-49(56)48(33-52(38,9)46(40)25-27-50(42,44)7)54-30-24-41-45-22-20-43(37(6)16-12-14-35(3)4)51(45,8)28-26-47(41)53(54,10)29-23-39(55)32-54/h31,33-37,40-47H,11-30,32H2,1-10H3/t36-,37-,40+,41+,42-,43-,44+,45+,46+,47+,50-,51-,52+,53-,54?/m1/s1
InChIKeyZQEAIGAVBKUPGS-BWNLFPGYSA-N
XLogP14.80
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.28
LogP ≤ 514.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (8S,9S,10S,13R,14S,17R)-2-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-5-yl]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 23427634
(5S,8S,9S,10R,13R,14S,17R)-5-ethenyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 101281064
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 159132532
10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 167995481
(2E,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2-(2,2,2-trifluoroethylidene)-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11026997
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene
CID 22800032
10a-ethyl-3a,5a-dimethyl-6-(6-methylheptan-2-yl)-2,3,3b,4,5,6,7,8,8a,8b,9,10-dodecahydroindeno[5,4-e]inden-1-one
CID 580421
(2Z,8S,9S,10R,13R,14S,17R)-2-(ethoxymethylidene)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 15435550
(3aR,3bS,5aR,6R,8aS,8bS,10aR)-10a-hydroxy-3a,5a-dimethyl-6-[(2R)-6-methylheptan-2-yl]-3b,4,5,6,7,8,8a,8b,9,10-decahydro-3H-indeno[5,4-e][1]benzofuran-2-one
CID 11079680
(10R,13R,17R)-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 162385960
(8S,9S,10R,13R,14S,17R)-2,2-difluoro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 67070175
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-thione
CID 139922536

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10S,13R,14S,17R)-2-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-5-yl]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9S,10S,13R,14S,17R)-2-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-5-yl]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (CID 10581016) is (8S,9S,10S,13R,14S,17R)-2-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-5-yl]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9S,10S,13R,14S,17R)-2-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-5-yl]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9S,10S,13R,14S,17R)-2-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-5-yl]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C(C56CC[C@H]7[C@@H]8CC[C@H]([C@H](C)CCCC(C)C)[C@@]8(C)CC[C@@H]7[C@@]5(C)CCC(=O)C6)=C[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (8S,9S,10S,13R,14S,17R)-2-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-5-yl]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is ZQEAIGAVBKUPGS-BWNLFPGYSA-N. The full InChI is InChI=1S/C54H86O2/c1-34(2)13-11-15-36(5)42-19-21-44-40-18-17-38-31-49(56)48(33-52(38,9)46(40)25-27-50(42,44)7)54-30-24-41-45-22-20-43(37(6)16-12-14-35(3)4)51(45,8)28-26-47(41)53(54,10)29-23-39(55)32-54/h31,33-37,40-47H,11-30,32H2,1-10H3/t36-,37-,40+,41+,42-,43-,44+,45+,46+,47+,50-,51-,52+,53-,54?/m1/s1.
What are the key properties of (8S,9S,10S,13R,14S,17R)-2-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-5-yl]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
(8S,9S,10S,13R,14S,17R)-2-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-5-yl]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 767.28 g/mol, XLogP of 14.80, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10S,13R,14S,17R)-2-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-5-yl]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 10581016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).