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

C26H42O4 — CID 162812105

IUPAC(E,2S)-4-methyl-2-[(2R,3S,5R,8R,9S,10S,13R,14S,15R,17R)-2,3,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-4-en-3-one
SMILESC/C=C(\C)C(=O)[C@@H](C)[C@H]1C[C@@H](O)[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C26H42O4/c1-6-14(2)24(30)15(3)19-12-21(28)23-17-8-7-16-11-20(27)22(29)13-26(16,5)18(17)9-10-25(19,23)4/h6,15-23,27-29H,7-13H2,1-5H3/b14-6+/t15-,16+,17+,18-,19+,20-,21+,22+,23+,25+,26-/m0/s1
InChIKeyPBGZWRBVJMWXBT-CZYSGTNMSA-N
MW418.62 g/mol
LogP4.12
Rot. Bonds3

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

(E,2S)-4-methyl-2-[(2R,3S,5R,8R,9S,10S,13R,14S,15R,17R)-2,3,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-4-en-3-one (PubChem CID 162812105) has the molecular formula C26H42O4 and a molecular weight of 418.62 g/mol. Its IUPAC name is (E,2S)-4-methyl-2-[(2R,3S,5R,8R,9S,10S,13R,14S,15R,17R)-2,3,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-4-en-3-one.

Molecular Properties

Compound Name(E,2S)-4-methyl-2-[(2R,3S,5R,8R,9S,10S,13R,14S,15R,17R)-2,3,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-4-en-3-one
PubChem CID162812105
Molecular FormulaC26H42O4
Molecular Weight418.62 g/mol
Exact Mass418.31
IUPAC Name(E,2S)-4-methyl-2-[(2R,3S,5R,8R,9S,10S,13R,14S,15R,17R)-2,3,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-4-en-3-one
SMILESC/C=C(\C)C(=O)[C@@H](C)[C@H]1C[C@@H](O)[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C26H42O4/c1-6-14(2)24(30)15(3)19-12-21(28)23-17-8-7-16-11-20(27)22(29)13-26(16,5)18(17)9-10-25(19,23)4/h6,15-23,27-29H,7-13H2,1-5H3/b14-6+/t15-,16+,17+,18-,19+,20-,21+,22+,23+,25+,26-/m0/s1
InChIKeyPBGZWRBVJMWXBT-CZYSGTNMSA-N
XLogP4.12
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.62
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E,2S)-4-methyl-2-[(2R,3S,5R,8R,9S,10S,13R,14S,15R,17R)-2,3,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-4-en-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

(E)-N-[(3S,5S,8S,9S,10S,11S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-11-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide
CID 162853804
(2S,3S,8R,9S,10S,13S,14S,16R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,3,16,17-tetrol
CID 69044732
1-(2,3,16-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl acetate
CID 162865060
(4R)-4-[(3R,8R,9S,10S,13R,14S,17R)-3,15-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 91474791
[(3R,5S,8S,9R,10S,11R,13S,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-11-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125031246
(3S,8R,9S,10S,13R,14S,15S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,15-diol
CID 170325782
(2R,3R,5S,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,3-diol
CID 52947587
(3S,5S,8R,9R,10S,11S,13S,14R,17R)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 124914833
(2R,3R,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,3-diol
CID 162955329
(2S,10S,13S,17R)-17-[(2R,3S,4R)-3-hydroxy-4,5,6-trimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,3-diol
CID 71196867
(2R,3S,5R,8R,9R,10R,13S,14R,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,3-diol
CID 125031599
(1R,2S,3S,4R,5'R,7S,8R,9S,12S,13S,15R,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-3,15,16-triol
CID 71232400

Frequently Asked Questions

What is the IUPAC name of (E,2S)-4-methyl-2-[(2R,3S,5R,8R,9S,10S,13R,14S,15R,17R)-2,3,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-4-en-3-one?
The IUPAC name of (E,2S)-4-methyl-2-[(2R,3S,5R,8R,9S,10S,13R,14S,15R,17R)-2,3,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-4-en-3-one (CID 162812105) is (E,2S)-4-methyl-2-[(2R,3S,5R,8R,9S,10S,13R,14S,15R,17R)-2,3,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-4-en-3-one.
What is the SMILES notation for (E,2S)-4-methyl-2-[(2R,3S,5R,8R,9S,10S,13R,14S,15R,17R)-2,3,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-4-en-3-one?
The canonical SMILES for (E,2S)-4-methyl-2-[(2R,3S,5R,8R,9S,10S,13R,14S,15R,17R)-2,3,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-4-en-3-one is C/C=C(\C)C(=O)[C@@H](C)[C@H]1C[C@@H](O)[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of (E,2S)-4-methyl-2-[(2R,3S,5R,8R,9S,10S,13R,14S,15R,17R)-2,3,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-4-en-3-one?
The InChIKey is PBGZWRBVJMWXBT-CZYSGTNMSA-N. The full InChI is InChI=1S/C26H42O4/c1-6-14(2)24(30)15(3)19-12-21(28)23-17-8-7-16-11-20(27)22(29)13-26(16,5)18(17)9-10-25(19,23)4/h6,15-23,27-29H,7-13H2,1-5H3/b14-6+/t15-,16+,17+,18-,19+,20-,21+,22+,23+,25+,26-/m0/s1.
What are the key properties of (E,2S)-4-methyl-2-[(2R,3S,5R,8R,9S,10S,13R,14S,15R,17R)-2,3,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-4-en-3-one?
(E,2S)-4-methyl-2-[(2R,3S,5R,8R,9S,10S,13R,14S,15R,17R)-2,3,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-4-en-3-one has a molecular weight of 418.62 g/mol, XLogP of 4.12, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-4-methyl-2-[(2R,3S,5R,8R,9S,10S,13R,14S,15R,17R)-2,3,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-4-en-3-one is sourced from PubChem (CID 162812105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).