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

C27H46O4 — CID 169103282

IUPAC(3S,4R,5R,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
SMILESC[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@H]4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H46O4/c1-16(7-6-12-25(2,3)31)17-8-9-18-23-19(10-13-26(17,18)4)27(5)14-11-21(28)24(30)20(27)15-22(23)29/h16-21,23-24,28,30-31H,6-15H2,1-5H3/t16-,17-,18+,19+,20+,21+,23+,24-,26-,27-/m1/s1
InChIKeyQSGBRRDWVIOMMX-LNRRSVCPSA-N
MW434.66 g/mol
LogP4.73
Rot. Bonds5

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

(3S,4R,5R,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one (PubChem CID 169103282) has the molecular formula C27H46O4 and a molecular weight of 434.66 g/mol. Its IUPAC name is (3S,4R,5R,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one.

Molecular Properties

Compound Name(3S,4R,5R,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
PubChem CID169103282
Molecular FormulaC27H46O4
Molecular Weight434.66 g/mol
Exact Mass434.34
IUPAC Name(3S,4R,5R,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
SMILESC[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@H]4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H46O4/c1-16(7-6-12-25(2,3)31)17-8-9-18-23-19(10-13-26(17,18)4)27(5)14-11-21(28)24(30)20(27)15-22(23)29/h16-21,23-24,28,30-31H,6-15H2,1-5H3/t16-,17-,18+,19+,20+,21+,23+,24-,26-,27-/m1/s1
InChIKeyQSGBRRDWVIOMMX-LNRRSVCPSA-N
XLogP4.73
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.66
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

(3S,4R,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 169089578
(3S,4R,5R,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-17-[(2R)-6-hydroxy-6-(2-methoxyphenyl)hexan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 169103281
3-hydroxy-17-(6-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 23063843
(5R,8R,9S,10S,13R,14S,17R)-7-hydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 70908229
(4R,8S,9S,10R,13R,14S,17R)-3,3,4-trihydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,4,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-one
CID 175448766
3-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 3552843
(5R)-5-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexanoic acid
CID 15739300
(7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 5284267
(8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 164578012
(5R,8R,9S,10S,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 125031863
(5R,8S,9S,10R,13R,14S,17R)-3-hydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-3,10,13-trimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-one
CID 176656880
(2R,3S,5S,8S,9S,10R,13R,14S,17R)-17-(6,6-dimethylheptan-2-yl)-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 170333948

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one?
The IUPAC name of (3S,4R,5R,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one (CID 169103282) is (3S,4R,5R,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one.
What is the SMILES notation for (3S,4R,5R,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one?
The canonical SMILES for (3S,4R,5R,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one is C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@H]4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3S,4R,5R,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one?
The InChIKey is QSGBRRDWVIOMMX-LNRRSVCPSA-N. The full InChI is InChI=1S/C27H46O4/c1-16(7-6-12-25(2,3)31)17-8-9-18-23-19(10-13-26(17,18)4)27(5)14-11-21(28)24(30)20(27)15-22(23)29/h16-21,23-24,28,30-31H,6-15H2,1-5H3/t16-,17-,18+,19+,20+,21+,23+,24-,26-,27-/m1/s1.
What are the key properties of (3S,4R,5R,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one?
(3S,4R,5R,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one has a molecular weight of 434.66 g/mol, XLogP of 4.73, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one is sourced from PubChem (CID 169103282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).