ethane;17-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-[(3E)-hexa-1,3,5-trien-3-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene;(E)-hex-3-en-2-one

C46H78O — CID 143886056

IUPACethane;17-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-[(3E)-hexa-1,3,5-trien-3-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene;(E)-hex-3-en-2-one
SMILESC=C/C=C(\C=C)C1(/C(C=C)=C/C=C\C)CCC2(C)C(CCC3C4CCC(CC)C4(C)CCC32)C1.CC.CC.CC.CC/C=C/C(C)=O
InChIInChI=1S/C34H50.C6H10O.3C2H6/c1-8-13-15-27(12-5)34(26(11-4)14-9-2)23-22-33(7)28(24-34)16-18-29-30-19-17-25(10-3)32(30,6)21-20-31(29)33;1-3-4-5-6(2)7;3*1-2/h8-9,11-15,25,28-31H,2,4-5,10,16-24H2,1,3,6-7H3;4-5H,3H2,1-2H3;3*1-2H3/b13-8-,26-14+,27-15+;5-4+;;;
InChIKeyAWKKKRBNZVORQI-VNNPHZHRSA-N
MW647.13 g/mol
LogP14.65
Rot. Bonds9

About ethane;17-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-[(3E)-hexa-1,3,5-trien-3-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene;(E)-hex-3-en-2-one

ethane;17-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-[(3E)-hexa-1,3,5-trien-3-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene;(E)-hex-3-en-2-one (PubChem CID 143886056) has the molecular formula C46H78O and a molecular weight of 647.13 g/mol. Its IUPAC name is ethane;17-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-[(3E)-hexa-1,3,5-trien-3-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene;(E)-hex-3-en-2-one.

Molecular Properties

Compound Nameethane;17-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-[(3E)-hexa-1,3,5-trien-3-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene;(E)-hex-3-en-2-one
PubChem CID143886056
Molecular FormulaC46H78O
Molecular Weight647.13 g/mol
Exact Mass646.61
IUPAC Nameethane;17-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-[(3E)-hexa-1,3,5-trien-3-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene;(E)-hex-3-en-2-one
SMILESC=C/C=C(\C=C)C1(/C(C=C)=C/C=C\C)CCC2(C)C(CCC3C4CCC(CC)C4(C)CCC32)C1.CC.CC.CC.CC/C=C/C(C)=O
InChIInChI=1S/C34H50.C6H10O.3C2H6/c1-8-13-15-27(12-5)34(26(11-4)14-9-2)23-22-33(7)28(24-34)16-18-29-30-19-17-25(10-3)32(30,6)21-20-31(29)33;1-3-4-5-6(2)7;3*1-2/h8-9,11-15,25,28-31H,2,4-5,10,16-24H2,1,3,6-7H3;4-5H,3H2,1-2H3;3*1-2H3/b13-8-,26-14+,27-15+;5-4+;;;
InChIKeyAWKKKRBNZVORQI-VNNPHZHRSA-N
XLogP14.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.13
LogP ≤ 514.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze ethane;17-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-[(3E)-hexa-1,3,5-trien-3-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene;(E)-hex-3-en-2-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

(8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3-diamine
CID 91395456
acetic acid;(3R,8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 21128473
(8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;sulfuric acid
CID 158607456
(8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;hydrate
CID 174872593
(3S,8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3-carboxamide
CID 54399102
(13R)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methanamine
CID 143162291
(8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-ol
CID 57274576
(3S,10S,13R,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 11630869
(3R,5S,8S,9R,10S,13R,14R,17R)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 125027754
(3S,5S,8S,9S,10S,13R,14S,17S)-17-ethyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-2,3-diol
CID 68519842
(3R,5R,8S,9S,10S,13R,14S,17S)-17-ethyl-3-(3-hydroxyprop-1-ynyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 18391397
(8S,9R,10S,13R,14S,17S)-17-ethyl-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 173313669

Frequently Asked Questions

What is the IUPAC name of ethane;17-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-[(3E)-hexa-1,3,5-trien-3-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene;(E)-hex-3-en-2-one?
The IUPAC name of ethane;17-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-[(3E)-hexa-1,3,5-trien-3-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene;(E)-hex-3-en-2-one (CID 143886056) is ethane;17-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-[(3E)-hexa-1,3,5-trien-3-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene;(E)-hex-3-en-2-one.
What is the SMILES notation for ethane;17-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-[(3E)-hexa-1,3,5-trien-3-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene;(E)-hex-3-en-2-one?
The canonical SMILES for ethane;17-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-[(3E)-hexa-1,3,5-trien-3-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene;(E)-hex-3-en-2-one is C=C/C=C(\C=C)C1(/C(C=C)=C/C=C\C)CCC2(C)C(CCC3C4CCC(CC)C4(C)CCC32)C1.CC.CC.CC.CC/C=C/C(C)=O.
What is the InChIKey of ethane;17-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-[(3E)-hexa-1,3,5-trien-3-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene;(E)-hex-3-en-2-one?
The InChIKey is AWKKKRBNZVORQI-VNNPHZHRSA-N. The full InChI is InChI=1S/C34H50.C6H10O.3C2H6/c1-8-13-15-27(12-5)34(26(11-4)14-9-2)23-22-33(7)28(24-34)16-18-29-30-19-17-25(10-3)32(30,6)21-20-31(29)33;1-3-4-5-6(2)7;3*1-2/h8-9,11-15,25,28-31H,2,4-5,10,16-24H2,1,3,6-7H3;4-5H,3H2,1-2H3;3*1-2H3/b13-8-,26-14+,27-15+;5-4+;;;.
What are the key properties of ethane;17-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-[(3E)-hexa-1,3,5-trien-3-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene;(E)-hex-3-en-2-one?
ethane;17-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-[(3E)-hexa-1,3,5-trien-3-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene;(E)-hex-3-en-2-one has a molecular weight of 647.13 g/mol, XLogP of 14.65, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;17-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-[(3E)-hexa-1,3,5-trien-3-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene;(E)-hex-3-en-2-one is sourced from PubChem (CID 143886056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).