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

C24H40O4 — CID 154625845

IUPAC(4S)-4-[(3R,5R,10S,12S,13S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-hydroxypentan-3-one
SMILESC[C@H](C(=O)CCO)[C@H]1CCC2C3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@@]21C
InChIInChI=1S/C24H40O4/c1-14(21(27)9-11-25)18-6-7-19-17-5-4-15-12-16(26)8-10-23(15,2)20(17)13-22(28)24(18,19)3/h14-20,22,25-26,28H,4-13H2,1-3H3/t14-,15+,16+,17?,18+,19?,20?,22-,23-,24+/m0/s1
InChIKeyRAQOAYNCEJHAOI-ISXCXUFHSA-N
MW392.58 g/mol
LogP3.56
Rot. Bonds4

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

(4S)-4-[(3R,5R,10S,12S,13S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-hydroxypentan-3-one (PubChem CID 154625845) has the molecular formula C24H40O4 and a molecular weight of 392.58 g/mol. Its IUPAC name is (4S)-4-[(3R,5R,10S,12S,13S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-hydroxypentan-3-one.

Molecular Properties

Compound Name(4S)-4-[(3R,5R,10S,12S,13S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-hydroxypentan-3-one
PubChem CID154625845
Molecular FormulaC24H40O4
Molecular Weight392.58 g/mol
Exact Mass392.29
IUPAC Name(4S)-4-[(3R,5R,10S,12S,13S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-hydroxypentan-3-one
SMILESC[C@H](C(=O)CCO)[C@H]1CCC2C3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@@]21C
InChIInChI=1S/C24H40O4/c1-14(21(27)9-11-25)18-6-7-19-17-5-4-15-12-16(26)8-10-23(15,2)20(17)13-22(28)24(18,19)3/h14-20,22,25-26,28H,4-13H2,1-3H3/t14-,15+,16+,17?,18+,19?,20?,22-,23-,24+/m0/s1
InChIKeyRAQOAYNCEJHAOI-ISXCXUFHSA-N
XLogP3.56
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.58
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

(2S)-2-[(3S,5S,8S,9R,10S,12R,13S,14R,17S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 124923708
6-(3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylheptan-3-one
CID 540784
5-[(3R,5R,8R,9S,10S,12S,13R,14S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-2-one
CID 158724092
(4R)-4-[(3S,5S,8S,9R,10R,12R,13S,14R,17S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 140609403
4-[(3R,12S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 45358122
4-[(3R,5R,8R,9S,10S,12S,14S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 162523132
(4R)-4-[(3S,5S,8R,9S,10S,12R,13R,14S,17S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 7000965
(4R)-4-[(3R,9S,12S,14S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 126672053
(4S)-4-[(3R,5R,8S,9R,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 51411346
(4R)-4-[(3S,5S,8S,9R,10S,12R,13S,14R,17S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 124907310
(5R)-5-[(3R,10S,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-2-one
CID 58422808
4-[(3R,5S,10S,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 59603119

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(3R,5R,10S,12S,13S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-hydroxypentan-3-one?
The IUPAC name of (4S)-4-[(3R,5R,10S,12S,13S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-hydroxypentan-3-one (CID 154625845) is (4S)-4-[(3R,5R,10S,12S,13S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-hydroxypentan-3-one.
What is the SMILES notation for (4S)-4-[(3R,5R,10S,12S,13S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-hydroxypentan-3-one?
The canonical SMILES for (4S)-4-[(3R,5R,10S,12S,13S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-hydroxypentan-3-one is C[C@H](C(=O)CCO)[C@H]1CCC2C3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@@]21C.
What is the InChIKey of (4S)-4-[(3R,5R,10S,12S,13S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-hydroxypentan-3-one?
The InChIKey is RAQOAYNCEJHAOI-ISXCXUFHSA-N. The full InChI is InChI=1S/C24H40O4/c1-14(21(27)9-11-25)18-6-7-19-17-5-4-15-12-16(26)8-10-23(15,2)20(17)13-22(28)24(18,19)3/h14-20,22,25-26,28H,4-13H2,1-3H3/t14-,15+,16+,17?,18+,19?,20?,22-,23-,24+/m0/s1.
What are the key properties of (4S)-4-[(3R,5R,10S,12S,13S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-hydroxypentan-3-one?
(4S)-4-[(3R,5R,10S,12S,13S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-hydroxypentan-3-one has a molecular weight of 392.58 g/mol, XLogP of 3.56, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(3R,5R,10S,12S,13S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-hydroxypentan-3-one is sourced from PubChem (CID 154625845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).