(6E)-6-ethylidene-10,13-dimethyl-17-propyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-one

C24H38O — CID 145410529

IUPAC(6E)-6-ethylidene-10,13-dimethyl-17-propyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-one
SMILESC/C=C1/C(=O)C2C3CCC(CCC)C3(C)CCC2C2(C)CCCCC12
InChIInChI=1S/C24H38O/c1-5-9-16-11-12-19-21-20(13-15-23(16,19)3)24(4)14-8-7-10-18(24)17(6-2)22(21)25/h6,16,18-21H,5,7-15H2,1-4H3/b17-6+
InChIKeyRXTIPOVGPNIZEY-UBKPWBPPSA-N
MW342.57 g/mol
LogP6.57
Rot. Bonds2

About (6E)-6-ethylidene-10,13-dimethyl-17-propyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-one

(6E)-6-ethylidene-10,13-dimethyl-17-propyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-one (PubChem CID 145410529) has the molecular formula C24H38O and a molecular weight of 342.57 g/mol. Its IUPAC name is (6E)-6-ethylidene-10,13-dimethyl-17-propyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-one.

Molecular Properties

Compound Name(6E)-6-ethylidene-10,13-dimethyl-17-propyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-one
PubChem CID145410529
Molecular FormulaC24H38O
Molecular Weight342.57 g/mol
Exact Mass342.29
IUPAC Name(6E)-6-ethylidene-10,13-dimethyl-17-propyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-one
SMILESC/C=C1/C(=O)C2C3CCC(CCC)C3(C)CCC2C2(C)CCCCC12
InChIInChI=1S/C24H38O/c1-5-9-16-11-12-19-21-20(13-15-23(16,19)3)24(4)14-8-7-10-18(24)17(6-2)22(21)25/h6,16,18-21H,5,7-15H2,1-4H3/b17-6+
InChIKeyRXTIPOVGPNIZEY-UBKPWBPPSA-N
XLogP6.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.57
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (6E)-6-ethylidene-10,13-dimethyl-17-propyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-one with MolForge

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Related Compounds

ethane;(6Z)-6-ethylidene-10,13-dimethyl-17-pent-4-enyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-one
CID 153339779
methyl 4-[(6E)-6-ethylidene-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate
CID 129310458
methyl 4-[(6E,10R,13R,17S)-6-ethylidene-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate
CID 131999456
ethane;methyl 4-[(6E)-6-ethylidene-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate
CID 145410535
methane;methyl N-[3-[(6E,17R)-6-ethylidene-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]carbamate
CID 142366159
10,13-dimethyl-17-propyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 145410563
methyl (4R)-4-[(5R,6Z,10R,13R)-6-ethylidene-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 170113341
methyl N-[(3R)-3-[(5R,6E,8S,9S,10R,13R)-6-ethylidene-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]carbamate
CID 134557782
(5R,8S,9S,10S,13R,14S,17S)-10,13-dimethyl-17-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 154119295
(10S,17S)-10,13-dimethyl-17-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 145022140
(4R)-4-[(6E,8R,9S,13R,17R)-6-ethylidene-10,13,15-trimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 163909808
4-(6-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)butanal
CID 145364643

Frequently Asked Questions

What is the IUPAC name of (6E)-6-ethylidene-10,13-dimethyl-17-propyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-one?
The IUPAC name of (6E)-6-ethylidene-10,13-dimethyl-17-propyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-one (CID 145410529) is (6E)-6-ethylidene-10,13-dimethyl-17-propyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-one.
What is the SMILES notation for (6E)-6-ethylidene-10,13-dimethyl-17-propyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-one?
The canonical SMILES for (6E)-6-ethylidene-10,13-dimethyl-17-propyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-one is C/C=C1/C(=O)C2C3CCC(CCC)C3(C)CCC2C2(C)CCCCC12.
What is the InChIKey of (6E)-6-ethylidene-10,13-dimethyl-17-propyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-one?
The InChIKey is RXTIPOVGPNIZEY-UBKPWBPPSA-N. The full InChI is InChI=1S/C24H38O/c1-5-9-16-11-12-19-21-20(13-15-23(16,19)3)24(4)14-8-7-10-18(24)17(6-2)22(21)25/h6,16,18-21H,5,7-15H2,1-4H3/b17-6+.
What are the key properties of (6E)-6-ethylidene-10,13-dimethyl-17-propyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-one?
(6E)-6-ethylidene-10,13-dimethyl-17-propyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-one has a molecular weight of 342.57 g/mol, XLogP of 6.57, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-ethylidene-10,13-dimethyl-17-propyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-one is sourced from PubChem (CID 145410529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).