(3S,10R,13S)-3-(2-cyclohexylethyl)-6-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one

C27H44O2 — CID 166581557

IUPAC(3S,10R,13S)-3-(2-cyclohexylethyl)-6-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@H](CCC3CCCCC3)CC1C(O)CC1C2CC[C@]2(C)C(=O)CCC12
InChIInChI=1S/C27H44O2/c1-26-14-12-19(9-8-18-6-4-3-5-7-18)16-23(26)24(28)17-20-21-10-11-25(29)27(21,2)15-13-22(20)26/h18-24,28H,3-17H2,1-2H3/t19-,20?,21?,22?,23?,24?,26+,27-/m0/s1
InChIKeyWMSDOVAZOZTEGW-APXXSUDPSA-N
MW400.65 g/mol
LogP6.55
Rot. Bonds3

About (3S,10R,13S)-3-(2-cyclohexylethyl)-6-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one

(3S,10R,13S)-3-(2-cyclohexylethyl)-6-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 166581557) has the molecular formula C27H44O2 and a molecular weight of 400.65 g/mol. Its IUPAC name is (3S,10R,13S)-3-(2-cyclohexylethyl)-6-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(3S,10R,13S)-3-(2-cyclohexylethyl)-6-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
PubChem CID166581557
Molecular FormulaC27H44O2
Molecular Weight400.65 g/mol
Exact Mass400.33
IUPAC Name(3S,10R,13S)-3-(2-cyclohexylethyl)-6-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@H](CCC3CCCCC3)CC1C(O)CC1C2CC[C@]2(C)C(=O)CCC12
InChIInChI=1S/C27H44O2/c1-26-14-12-19(9-8-18-6-4-3-5-7-18)16-23(26)24(28)17-20-21-10-11-25(29)27(21,2)15-13-22(20)26/h18-24,28H,3-17H2,1-2H3/t19-,20?,21?,22?,23?,24?,26+,27-/m0/s1
InChIKeyWMSDOVAZOZTEGW-APXXSUDPSA-N
XLogP6.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.65
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3S,10R,13S)-3-(2-cyclohexylethyl)-6-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-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

(5R,6S,8R,9S,10R,13S,14S)-6-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 22296021
(2S,16S)-2,16-dimethyl-6-[2-(1-methylpiperidin-4-yl)ethyl]tetracyclo[9.7.0.02,8.012,16]octadecan-15-one
CID 170415275
(3R,4R,5S,8R,9S,10R,13S,14S)-3,4-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 102402829
(3R,4R,5R,8R,9S,10R,13S,14S)-3,4-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 11109560
(3R,4R,5S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-4-propyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 135279676
(5S,6S,8S,9R,10R,13S,14S)-6-fluoro-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 125028015
(5S,6S,8R,9S,10R,13S,14S)-6-fluoro-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 54034869
(5S,6S)-6-hydroxy-10-(hydroxymethyl)-13-methyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-2H-cyclopenta[a]phenanthrene-1,17-dione
CID 45043667
(3S,5R,8R,9S,10R,13S,14S)-3,4-dihydroxy-6-(hydroxymethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 11638596
(3S,10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
CID 45033531
3-hydroxy-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
CID 534628
(5S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
CID 158521182

Frequently Asked Questions

What is the IUPAC name of (3S,10R,13S)-3-(2-cyclohexylethyl)-6-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (3S,10R,13S)-3-(2-cyclohexylethyl)-6-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one (CID 166581557) is (3S,10R,13S)-3-(2-cyclohexylethyl)-6-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (3S,10R,13S)-3-(2-cyclohexylethyl)-6-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (3S,10R,13S)-3-(2-cyclohexylethyl)-6-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one is C[C@]12CC[C@H](CCC3CCCCC3)CC1C(O)CC1C2CC[C@]2(C)C(=O)CCC12.
What is the InChIKey of (3S,10R,13S)-3-(2-cyclohexylethyl)-6-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is WMSDOVAZOZTEGW-APXXSUDPSA-N. The full InChI is InChI=1S/C27H44O2/c1-26-14-12-19(9-8-18-6-4-3-5-7-18)16-23(26)24(28)17-20-21-10-11-25(29)27(21,2)15-13-22(20)26/h18-24,28H,3-17H2,1-2H3/t19-,20?,21?,22?,23?,24?,26+,27-/m0/s1.
What are the key properties of (3S,10R,13S)-3-(2-cyclohexylethyl)-6-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
(3S,10R,13S)-3-(2-cyclohexylethyl)-6-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 400.65 g/mol, XLogP of 6.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,10R,13S)-3-(2-cyclohexylethyl)-6-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 166581557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).