13,17-dihydroxy-11-(4-methylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;ethane

C26H34O3 — CID 165146160

IUPAC13,17-dihydroxy-11-(4-methylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;ethane
SMILESCC.Cc1ccc(C2CC3(O)C(O)CCC3C3CCC4=CC(=O)CCC4=C23)cc1
InChIInChI=1S/C24H28O3.C2H6/c1-14-2-4-15(5-3-14)20-13-24(27)21(10-11-22(24)26)19-8-6-16-12-17(25)7-9-18(16)23(19)20;1-2/h2-5,12,19-22,26-27H,6-11,13H2,1H3;1-2H3
InChIKeyTUGUYIDZUCUTAU-UHFFFAOYSA-N
MW394.56 g/mol
LogP5.01
Rot. Bonds1

About 13,17-dihydroxy-11-(4-methylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;ethane

13,17-dihydroxy-11-(4-methylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;ethane (PubChem CID 165146160) has the molecular formula C26H34O3 and a molecular weight of 394.56 g/mol. Its IUPAC name is 13,17-dihydroxy-11-(4-methylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;ethane.

Molecular Properties

Compound Name13,17-dihydroxy-11-(4-methylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;ethane
PubChem CID165146160
Molecular FormulaC26H34O3
Molecular Weight394.56 g/mol
Exact Mass394.25
IUPAC Name13,17-dihydroxy-11-(4-methylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;ethane
SMILESCC.Cc1ccc(C2CC3(O)C(O)CCC3C3CCC4=CC(=O)CCC4=C23)cc1
InChIInChI=1S/C24H28O3.C2H6/c1-14-2-4-15(5-3-14)20-13-24(27)21(10-11-22(24)26)19-8-6-16-12-17(25)7-9-18(16)23(19)20;1-2/h2-5,12,19-22,26-27H,6-11,13H2,1H3;1-2H3
InChIKeyTUGUYIDZUCUTAU-UHFFFAOYSA-N
XLogP5.01
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.56
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 13,17-dihydroxy-11-(4-methylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;ethane 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

(8S,11R,13S,14S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 46783213
(8S,13S,14R,17R)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 54073976
11-(4-tert-butylphenyl)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 145342489
11-(4-cyclohexylphenyl)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 155181559
17-hydroxy-13-methyl-11-(4-methylphenyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 13278691
(8S,13S,14S)-11-[4-(2-chloroethyl)phenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 91564183
11-(4-tert-butylphenyl)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;3,3-dimethylbut-1-yne
CID 145342646
17-hydroxy-13-methyl-11-[4-(methylamino)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;prop-1-yne
CID 145078787
17-hydroxy-13-methyl-11-(3-methyl-4-prop-2-enoxyphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 142845235
17-hydroxy-13-methyl-11-[4-(3-methylphenoxy)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;prop-1-yne
CID 144863377
11-[4-(dimethylamino)-3-fluorophenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 145342510
11-[4-[ethyl(propan-2-yl)amino]phenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 145342552

Frequently Asked Questions

What is the IUPAC name of 13,17-dihydroxy-11-(4-methylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;ethane?
The IUPAC name of 13,17-dihydroxy-11-(4-methylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;ethane (CID 165146160) is 13,17-dihydroxy-11-(4-methylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;ethane.
What is the SMILES notation for 13,17-dihydroxy-11-(4-methylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;ethane?
The canonical SMILES for 13,17-dihydroxy-11-(4-methylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;ethane is CC.Cc1ccc(C2CC3(O)C(O)CCC3C3CCC4=CC(=O)CCC4=C23)cc1.
What is the InChIKey of 13,17-dihydroxy-11-(4-methylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;ethane?
The InChIKey is TUGUYIDZUCUTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O3.C2H6/c1-14-2-4-15(5-3-14)20-13-24(27)21(10-11-22(24)26)19-8-6-16-12-17(25)7-9-18(16)23(19)20;1-2/h2-5,12,19-22,26-27H,6-11,13H2,1H3;1-2H3.
What are the key properties of 13,17-dihydroxy-11-(4-methylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;ethane?
13,17-dihydroxy-11-(4-methylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;ethane has a molecular weight of 394.56 g/mol, XLogP of 5.01, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13,17-dihydroxy-11-(4-methylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;ethane is sourced from PubChem (CID 165146160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).