(10R,13S,16S,17S)-16-hydroxy-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one

C28H40O2 — CID 164675356

IUPAC(10R,13S,16S,17S)-16-hydroxy-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one
SMILESCC1=C2CCC3=C(CC[C@]4(C)C3=C[C@H](O)[C@H]4[C@H](C)CCCC(C)C)[C@@]2(C)C=CC1=O
InChIInChI=1S/C28H40O2/c1-17(2)8-7-9-18(3)26-25(30)16-23-20-10-11-21-19(4)24(29)13-15-27(21,5)22(20)12-14-28(23,26)6/h13,15-18,25-26,30H,7-12,14H2,1-6H3/t18-,25+,26-,27+,28-/m1/s1
InChIKeyCNXCYCZABILGSU-JHMMWVIGSA-N
MW408.63 g/mol
LogP6.72
Rot. Bonds5

About (10R,13S,16S,17S)-16-hydroxy-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one

(10R,13S,16S,17S)-16-hydroxy-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one (PubChem CID 164675356) has the molecular formula C28H40O2 and a molecular weight of 408.63 g/mol. Its IUPAC name is (10R,13S,16S,17S)-16-hydroxy-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(10R,13S,16S,17S)-16-hydroxy-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one
PubChem CID164675356
Molecular FormulaC28H40O2
Molecular Weight408.63 g/mol
Exact Mass408.30
IUPAC Name(10R,13S,16S,17S)-16-hydroxy-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one
SMILESCC1=C2CCC3=C(CC[C@]4(C)C3=C[C@H](O)[C@H]4[C@H](C)CCCC(C)C)[C@@]2(C)C=CC1=O
InChIInChI=1S/C28H40O2/c1-17(2)8-7-9-18(3)26-25(30)16-23-20-10-11-21-19(4)24(29)13-15-27(21,5)22(20)12-14-28(23,26)6/h13,15-18,25-26,30H,7-12,14H2,1-6H3/t18-,25+,26-,27+,28-/m1/s1
InChIKeyCNXCYCZABILGSU-JHMMWVIGSA-N
XLogP6.72
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.63
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (10R,13S,16S,17S)-16-hydroxy-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-6,7,11,12,16,17-hexahydrocyclopenta[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,16S)-16-hydroxy-4,10,13-trimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one
CID 156531437
(3S,5R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,11,12,16,17-decahydrocyclopenta[a]phenanthren-7-one
CID 57088689
(3S,10S,13R,17R)-4-ethyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 57043606
(5R,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 70032610
(5S,10S,13R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthrene-3-carbaldehyde
CID 174438954
(9R,13R,16S)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9R,13S,16R)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9S,13R,16S)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9S,13S,16R)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(10S,13R,16S)-16-hydroxy-10,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one;(10R,13R,16S)-16-hydroxy-10,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one;(10S,13S,16R)-16-hydroxy-10,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one;(10R,13S,16R)-16-hydroxy-10,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one;(10S,13R,16S)-16-hydroxy-4,10,13-trimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one
CID 159225197
(8S,9S,10R,13S,14S,16S,17R)-16-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]spiro[2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4,1'-cyclopropane]-3-one
CID 20739570
(10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]spiro[1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthrene-4,1'-cyclohexane]
CID 173248814
(1S,5R,10R,13R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxo-2,5,6,7,11,12,16,17-octahydro-1H-cyclopenta[a]phenanthrene-1-carbonitrile
CID 57025637
(2R,3R,5R,10S,13R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2-prop-2-enyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 57143445
(8R,9R,10R,13S,14R,17S)-4,10,13-trimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 125032210
(5R,10S,13R,17R)-17-[(2R)-6-chloro-6-methylheptan-2-yl]-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 70189725

Frequently Asked Questions

What is the IUPAC name of (10R,13S,16S,17S)-16-hydroxy-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (10R,13S,16S,17S)-16-hydroxy-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one (CID 164675356) is (10R,13S,16S,17S)-16-hydroxy-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (10R,13S,16S,17S)-16-hydroxy-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (10R,13S,16S,17S)-16-hydroxy-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one is CC1=C2CCC3=C(CC[C@]4(C)C3=C[C@H](O)[C@H]4[C@H](C)CCCC(C)C)[C@@]2(C)C=CC1=O.
What is the InChIKey of (10R,13S,16S,17S)-16-hydroxy-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is CNXCYCZABILGSU-JHMMWVIGSA-N. The full InChI is InChI=1S/C28H40O2/c1-17(2)8-7-9-18(3)26-25(30)16-23-20-10-11-21-19(4)24(29)13-15-27(21,5)22(20)12-14-28(23,26)6/h13,15-18,25-26,30H,7-12,14H2,1-6H3/t18-,25+,26-,27+,28-/m1/s1.
What are the key properties of (10R,13S,16S,17S)-16-hydroxy-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one?
(10R,13S,16S,17S)-16-hydroxy-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 408.63 g/mol, XLogP of 6.72, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,13S,16S,17S)-16-hydroxy-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 164675356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).