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

C32H38O3 — CID 145095732

IUPAC17-acetyl-11-[4-(furan-3-yl)phenyl]-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;ethane
SMILESCC.CC(=O)C1CCC2C3CCC4=CC(=O)CCC4=C3C(c3ccc(-c4ccoc4)cc3)CC12C
InChIInChI=1S/C30H32O3.C2H6/c1-18(31)27-11-12-28-25-9-7-21-15-23(32)8-10-24(21)29(25)26(16-30(27,28)2)20-5-3-19(4-6-20)22-13-14-33-17-22;1-2/h3-6,13-15,17,25-28H,7-12,16H2,1-2H3;1-2H3
InChIKeyZMCZWNYIAAZZSG-UHFFFAOYSA-N
MW470.65 g/mol
LogP8.08
Rot. Bonds3

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

17-acetyl-11-[4-(furan-3-yl)phenyl]-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;ethane (PubChem CID 145095732) has the molecular formula C32H38O3 and a molecular weight of 470.65 g/mol. Its IUPAC name is 17-acetyl-11-[4-(furan-3-yl)phenyl]-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;ethane.

Molecular Properties

Compound Name17-acetyl-11-[4-(furan-3-yl)phenyl]-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;ethane
PubChem CID145095732
Molecular FormulaC32H38O3
Molecular Weight470.65 g/mol
Exact Mass470.28
IUPAC Name17-acetyl-11-[4-(furan-3-yl)phenyl]-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;ethane
SMILESCC.CC(=O)C1CCC2C3CCC4=CC(=O)CCC4=C3C(c3ccc(-c4ccoc4)cc3)CC12C
InChIInChI=1S/C30H32O3.C2H6/c1-18(31)27-11-12-28-25-9-7-21-15-23(32)8-10-24(21)29(25)26(16-30(27,28)2)20-5-3-19(4-6-20)22-13-14-33-17-22;1-2/h3-6,13-15,17,25-28H,7-12,16H2,1-2H3;1-2H3
InChIKeyZMCZWNYIAAZZSG-UHFFFAOYSA-N
XLogP8.08
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.65
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 17-acetyl-11-[4-(furan-3-yl)phenyl]-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;ethane with MolForge

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Related Compounds

(8S,13S,14S)-17-(cyclopropanecarbonyl)-13-methyl-11-(4-pyridin-3-ylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 142686412
5-[4-(17-acetyl-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl)-N-methylanilino]pentanal
CID 176554429
(8S,11R,13S,14S,17R)-11-[4-(furan-3-yl)phenyl]-17-hydroxy-17-[(E)-3-hydroxyprop-1-enyl]-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 22849483
(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
(11R,16R,17S)-17-acetyl-13,16-dimethyl-11-(4-pyridin-3-ylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 145095707
(8S,11R,13S,14S,17S)-11-(4-acetylphenyl)-17-[2-(4-hydroxybut-2-ynoxy)acetyl]-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 91231226
(8S,11R,13S,17R)-17-acetyl-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 138642914
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
(8S,11R,13S,14S,17S)-11-(4-acetylphenyl)-17-(2-but-2-ynoxyacetyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 91106162
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

Frequently Asked Questions

What is the IUPAC name of 17-acetyl-11-[4-(furan-3-yl)phenyl]-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;ethane?
The IUPAC name of 17-acetyl-11-[4-(furan-3-yl)phenyl]-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;ethane (CID 145095732) is 17-acetyl-11-[4-(furan-3-yl)phenyl]-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;ethane.
What is the SMILES notation for 17-acetyl-11-[4-(furan-3-yl)phenyl]-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;ethane?
The canonical SMILES for 17-acetyl-11-[4-(furan-3-yl)phenyl]-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;ethane is CC.CC(=O)C1CCC2C3CCC4=CC(=O)CCC4=C3C(c3ccc(-c4ccoc4)cc3)CC12C.
What is the InChIKey of 17-acetyl-11-[4-(furan-3-yl)phenyl]-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;ethane?
The InChIKey is ZMCZWNYIAAZZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32O3.C2H6/c1-18(31)27-11-12-28-25-9-7-21-15-23(32)8-10-24(21)29(25)26(16-30(27,28)2)20-5-3-19(4-6-20)22-13-14-33-17-22;1-2/h3-6,13-15,17,25-28H,7-12,16H2,1-2H3;1-2H3.
What are the key properties of 17-acetyl-11-[4-(furan-3-yl)phenyl]-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;ethane?
17-acetyl-11-[4-(furan-3-yl)phenyl]-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;ethane has a molecular weight of 470.65 g/mol, XLogP of 8.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-acetyl-11-[4-(furan-3-yl)phenyl]-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;ethane is sourced from PubChem (CID 145095732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).