17-hydroxy-11-[3-(1-hydroxyethyl)phenyl]-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

C26H32O3 — CID 145342784

IUPAC17-hydroxy-11-[3-(1-hydroxyethyl)phenyl]-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC(O)c1cccc(C2CC3(C)C(O)CCC3C3CCC4=CC(=O)CCC4=C23)c1
InChIInChI=1S/C26H32O3/c1-15(27)16-4-3-5-17(12-16)22-14-26(2)23(10-11-24(26)29)21-8-6-18-13-19(28)7-9-20(18)25(21)22/h3-5,12-13,15,21-24,27,29H,6-11,14H2,1-2H3
InChIKeySNOHSAOJSYADRO-UHFFFAOYSA-N
MW392.54 g/mol
LogP5.00
Rot. Bonds2

About 17-hydroxy-11-[3-(1-hydroxyethyl)phenyl]-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

17-hydroxy-11-[3-(1-hydroxyethyl)phenyl]-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 145342784) has the molecular formula C26H32O3 and a molecular weight of 392.54 g/mol. Its IUPAC name is 17-hydroxy-11-[3-(1-hydroxyethyl)phenyl]-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name17-hydroxy-11-[3-(1-hydroxyethyl)phenyl]-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID145342784
Molecular FormulaC26H32O3
Molecular Weight392.54 g/mol
Exact Mass392.24
IUPAC Name17-hydroxy-11-[3-(1-hydroxyethyl)phenyl]-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC(O)c1cccc(C2CC3(C)C(O)CCC3C3CCC4=CC(=O)CCC4=C23)c1
InChIInChI=1S/C26H32O3/c1-15(27)16-4-3-5-17(12-16)22-14-26(2)23(10-11-24(26)29)21-8-6-18-13-19(28)7-9-20(18)25(21)22/h3-5,12-13,15,21-24,27,29H,6-11,14H2,1-2H3
InChIKeySNOHSAOJSYADRO-UHFFFAOYSA-N
XLogP5.00
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.54
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 17-hydroxy-11-[3-(1-hydroxyethyl)phenyl]-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

11-(3-cyclopropylphenyl)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;prop-1-yne
CID 145342757
(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
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-(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-cyclohexylphenyl)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 155181559
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
(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
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
11-(2,3-dihydro-1,4-benzodioxin-6-yl)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;ethane;prop-1-yne
CID 145342814
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
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
11-(3,5-difluorophenyl)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;ethynylcyclopropane
CID 145342474

Frequently Asked Questions

What is the IUPAC name of 17-hydroxy-11-[3-(1-hydroxyethyl)phenyl]-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of 17-hydroxy-11-[3-(1-hydroxyethyl)phenyl]-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 145342784) is 17-hydroxy-11-[3-(1-hydroxyethyl)phenyl]-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for 17-hydroxy-11-[3-(1-hydroxyethyl)phenyl]-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for 17-hydroxy-11-[3-(1-hydroxyethyl)phenyl]-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is CC(O)c1cccc(C2CC3(C)C(O)CCC3C3CCC4=CC(=O)CCC4=C23)c1.
What is the InChIKey of 17-hydroxy-11-[3-(1-hydroxyethyl)phenyl]-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is SNOHSAOJSYADRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O3/c1-15(27)16-4-3-5-17(12-16)22-14-26(2)23(10-11-24(26)29)21-8-6-18-13-19(28)7-9-20(18)25(21)22/h3-5,12-13,15,21-24,27,29H,6-11,14H2,1-2H3.
What are the key properties of 17-hydroxy-11-[3-(1-hydroxyethyl)phenyl]-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
17-hydroxy-11-[3-(1-hydroxyethyl)phenyl]-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 392.54 g/mol, XLogP of 5.00, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-hydroxy-11-[3-(1-hydroxyethyl)phenyl]-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 145342784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).