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

C29H52O4 — CID 143814584

IUPAC(3S,5S,6S,10R,13S)-6-(1-hydroxyethoxy)-17-[(2S)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC(C)CCC[C@](C)(O)C1CCC2C3C[C@H](OC(C)O)[C@H]4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C29H52O4/c1-18(2)8-7-13-29(6,32)26-10-9-22-21-17-25(33-19(3)30)24-16-20(31)11-14-27(24,4)23(21)12-15-28(22,26)5/h18-26,30-32H,7-17H2,1-6H3/t19?,20-,21?,22?,23?,24+,25-,26?,27+,28-,29-/m0/s1
InChIKeyCFTYNRLLMYMFKL-OWUZMTLASA-N
MW464.73 g/mol
LogP5.92
Rot. Bonds7

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

(3S,5S,6S,10R,13S)-6-(1-hydroxyethoxy)-17-[(2S)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 143814584) has the molecular formula C29H52O4 and a molecular weight of 464.73 g/mol. Its IUPAC name is (3S,5S,6S,10R,13S)-6-(1-hydroxyethoxy)-17-[(2S)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,5S,6S,10R,13S)-6-(1-hydroxyethoxy)-17-[(2S)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID143814584
Molecular FormulaC29H52O4
Molecular Weight464.73 g/mol
Exact Mass464.39
IUPAC Name(3S,5S,6S,10R,13S)-6-(1-hydroxyethoxy)-17-[(2S)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC(C)CCC[C@](C)(O)C1CCC2C3C[C@H](OC(C)O)[C@H]4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C29H52O4/c1-18(2)8-7-13-29(6,32)26-10-9-22-21-17-25(33-19(3)30)24-16-20(31)11-14-27(24,4)23(21)12-15-28(22,26)5/h18-26,30-32H,7-17H2,1-6H3/t19?,20-,21?,22?,23?,24+,25-,26?,27+,28-,29-/m0/s1
InChIKeyCFTYNRLLMYMFKL-OWUZMTLASA-N
XLogP5.92
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.73
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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

(6S,9S)-17-[(2S)-2-hydroxyoctan-2-yl]-6-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 144955617
(3S,6S,10R,13S)-17-[(2S)-2-hydroxy-6-methylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol
CID 25028943
(3S,5S,6S,8R,9S,10R,13S,14S,17S)-17-[(2S)-2-hydroxyoctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol;(3S,5S,6S,10R,13S,17S)-17-[(2S)-2-hydroxyoctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol;methane
CID 161151619
[(3S,5S,6S,10R,13S,17S)-3-hydroxy-17-[(2S)-2-hydroxyoctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] 4-(methylamino)-4-oxobutanoate
CID 140930200
(3S,8S,9S,10R,13S,14S,17S)-17-[(2S)-2-hydroxy-7-methyloctan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 68548286
4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[(3S,5S,6S,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-[(2S)-2-hydroxyoctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] butanedioate
CID 126493327
(3S,5S,6S,8R,9S,10R,13S,14S,17S)-17-[(2S)-2-hydroxy-5-(2-methoxyphenyl)pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol
CID 56846929
(3S,5S,6S,8R,9S,10R,13S,14S,17S)-17-[(2S)-2-hydroxy-5-(3-methoxyphenyl)pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol
CID 56846928
[(3S,5S,6S,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-[(2S)-2-hydroxyoctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] 4-oxo-4-(2-propoxyethylamino)butanoate
CID 118084940
(3S,6R,10S,17R)-11-(2-fluoro-6-methylheptan-2-yl)-6,10-dimethyl-18-oxapentacyclo[15.1.1.01,6.07,15.010,14]nonadecan-3-ol
CID 175633623
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-sulfanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 126732621
(3S,5S,8S,10S,13S,14S,17S)-17-[(2S)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 171118637

Frequently Asked Questions

What is the IUPAC name of (3S,5S,6S,10R,13S)-6-(1-hydroxyethoxy)-17-[(2S)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,5S,6S,10R,13S)-6-(1-hydroxyethoxy)-17-[(2S)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 143814584) is (3S,5S,6S,10R,13S)-6-(1-hydroxyethoxy)-17-[(2S)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,5S,6S,10R,13S)-6-(1-hydroxyethoxy)-17-[(2S)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,5S,6S,10R,13S)-6-(1-hydroxyethoxy)-17-[(2S)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is CC(C)CCC[C@](C)(O)C1CCC2C3C[C@H](OC(C)O)[C@H]4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of (3S,5S,6S,10R,13S)-6-(1-hydroxyethoxy)-17-[(2S)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is CFTYNRLLMYMFKL-OWUZMTLASA-N. The full InChI is InChI=1S/C29H52O4/c1-18(2)8-7-13-29(6,32)26-10-9-22-21-17-25(33-19(3)30)24-16-20(31)11-14-27(24,4)23(21)12-15-28(22,26)5/h18-26,30-32H,7-17H2,1-6H3/t19?,20-,21?,22?,23?,24+,25-,26?,27+,28-,29-/m0/s1.
What are the key properties of (3S,5S,6S,10R,13S)-6-(1-hydroxyethoxy)-17-[(2S)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3S,5S,6S,10R,13S)-6-(1-hydroxyethoxy)-17-[(2S)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 464.73 g/mol, XLogP of 5.92, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,6S,10R,13S)-6-(1-hydroxyethoxy)-17-[(2S)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 143814584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).