(4E)-4-(10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene)butanoic acid;ethane

C25H42O2 — CID 142425451

IUPAC(4E)-4-(10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene)butanoic acid;ethane
SMILESCC.CC12CCC3C(CCC4CCCCC43C)C1CC/C2=C\CCC(=O)O
InChIInChI=1S/C23H36O2.C2H6/c1-22-14-4-3-6-16(22)9-11-18-19-12-10-17(7-5-8-21(24)25)23(19,2)15-13-20(18)22;1-2/h7,16,18-20H,3-6,8-15H2,1-2H3,(H,24,25);1-2H3/b17-7+;
InChIKeyVJVOILSWBSFIRY-VYYXIRCESA-N
MW374.61 g/mol
LogP7.24
Rot. Bonds3

About (4E)-4-(10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene)butanoic acid;ethane

(4E)-4-(10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene)butanoic acid;ethane (PubChem CID 142425451) has the molecular formula C25H42O2 and a molecular weight of 374.61 g/mol. Its IUPAC name is (4E)-4-(10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene)butanoic acid;ethane.

Molecular Properties

Compound Name(4E)-4-(10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene)butanoic acid;ethane
PubChem CID142425451
Molecular FormulaC25H42O2
Molecular Weight374.61 g/mol
Exact Mass374.32
IUPAC Name(4E)-4-(10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene)butanoic acid;ethane
SMILESCC.CC12CCC3C(CCC4CCCCC43C)C1CC/C2=C\CCC(=O)O
InChIInChI=1S/C23H36O2.C2H6/c1-22-14-4-3-6-16(22)9-11-18-19-12-10-17(7-5-8-21(24)25)23(19,2)15-13-20(18)22;1-2/h7,16,18-20H,3-6,8-15H2,1-2H3,(H,24,25);1-2H3/b17-7+;
InChIKeyVJVOILSWBSFIRY-VYYXIRCESA-N
XLogP7.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.61
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (4E)-4-(10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene)butanoic acid;ethane with MolForge

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Related Compounds

(8R,9S,10S,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene
CID 18607928
(8R,9S,10S,13S,14R)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene
CID 173292292
(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 7060918
bis(4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid);ethane
CID 143727484
(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-methylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene
CID 173324612
(3R,5R,8R,9S,10S,13S,14S,17Z)-10,13-dimethyl-17-propylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 68519788
(3R,5S,8R,9S,10S,13S,14S,17Z)-10,13-dimethyl-17-propylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 68514877
(NE)-N-[(5R,10S,13S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]hydroxylamine
CID 163355755
(NE)-N-[(5S,8S,9S,10R,13R,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]hydroxylamine
CID 6339923
(5S,8R,9S,10S,13S,14S)-13-(hydroxymethyl)-10-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 118905124
3-[(1S,2S,4aS,4bS,8aR,10aR)-2-hydroxy-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]propanoic acid
CID 122398799
2-[(2Z)-2-[(5R,8R,9R,10S,13S,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]hydrazinyl]-2-oxoacetic acid
CID 124897208

Frequently Asked Questions

What is the IUPAC name of (4E)-4-(10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene)butanoic acid;ethane?
The IUPAC name of (4E)-4-(10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene)butanoic acid;ethane (CID 142425451) is (4E)-4-(10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene)butanoic acid;ethane.
What is the SMILES notation for (4E)-4-(10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene)butanoic acid;ethane?
The canonical SMILES for (4E)-4-(10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene)butanoic acid;ethane is CC.CC12CCC3C(CCC4CCCCC43C)C1CC/C2=C\CCC(=O)O.
What is the InChIKey of (4E)-4-(10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene)butanoic acid;ethane?
The InChIKey is VJVOILSWBSFIRY-VYYXIRCESA-N. The full InChI is InChI=1S/C23H36O2.C2H6/c1-22-14-4-3-6-16(22)9-11-18-19-12-10-17(7-5-8-21(24)25)23(19,2)15-13-20(18)22;1-2/h7,16,18-20H,3-6,8-15H2,1-2H3,(H,24,25);1-2H3/b17-7+;.
What are the key properties of (4E)-4-(10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene)butanoic acid;ethane?
(4E)-4-(10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene)butanoic acid;ethane has a molecular weight of 374.61 g/mol, XLogP of 7.24, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene)butanoic acid;ethane is sourced from PubChem (CID 142425451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).