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

C48H82O4 — CID 143727484

IUPACbis(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
SMILESCC.CC12CCCCC1CCC1C2CCC2(C)C(CCCC(=O)O)CCC12.CC12CCCCC1CCC1C2CCC2(C)C(CCCC(=O)O)CCC12
InChIInChI=1S/2C23H38O2.C2H6/c2*1-22-14-4-3-6-16(22)9-11-18-19-12-10-17(7-5-8-21(24)25)23(19,2)15-13-20(18)22;1-2/h2*16-20H,3-15H2,1-2H3,(H,24,25);1-2H3
InChIKeyXYDYKONVBAGXQF-UHFFFAOYSA-N
MW723.18 g/mol
LogP13.61
Rot. Bonds8

About 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

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 (PubChem CID 143727484) has the molecular formula C48H82O4 and a molecular weight of 723.18 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebis(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
PubChem CID143727484
Molecular FormulaC48H82O4
Molecular Weight723.18 g/mol
Exact Mass722.62
IUPAC Namebis(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
SMILESCC.CC12CCCCC1CCC1C2CCC2(C)C(CCCC(=O)O)CCC12.CC12CCCCC1CCC1C2CCC2(C)C(CCCC(=O)O)CCC12
InChIInChI=1S/2C23H38O2.C2H6/c2*1-22-14-4-3-6-16(22)9-11-18-19-12-10-17(7-5-8-21(24)25)23(19,2)15-13-20(18)22;1-2/h2*16-20H,3-15H2,1-2H3,(H,24,25);1-2H3
InChIKeyXYDYKONVBAGXQF-UHFFFAOYSA-N
XLogP13.61
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.18
LogP ≤ 513.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 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 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

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;methylcyclopropane
CID 145259153
acetylene;4-[(5S,8S,10S,13R)-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;ethene
CID 145266334
6-[(10S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoic acid
CID 145266290
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;2-methylbutane
CID 145259156
2-[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)butanoylamino]acetic acid;methane
CID 172568184
4-[(3R,5R,10S,17S)-3-hydroxy-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
CID 145414536
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)butanal;ethane;methanol;molecular hydrogen
CID 166075966
acetylene;4-[(10S,13R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-propan-2-ylbutanamide
CID 142305150
(10S,13R,17S)-17-butyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 145261158
2-[2-[(13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]propanedioic acid
CID 142566750
4-[(8S)-7-hydroxy-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
CID 138654434
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)butanal;methanol
CID 177226509

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CC12CCCCC1CCC1C2CCC2(C)C(CCCC(=O)O)CCC12.CC12CCCCC1CCC1C2CCC2(C)C(CCCC(=O)O)CCC12.
What is the InChIKey of 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?
The InChIKey is XYDYKONVBAGXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H38O2.C2H6/c2*1-22-14-4-3-6-16(22)9-11-18-19-12-10-17(7-5-8-21(24)25)23(19,2)15-13-20(18)22;1-2/h2*16-20H,3-15H2,1-2H3,(H,24,25);1-2H3.
What are the key properties of 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?
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 has a molecular weight of 723.18 g/mol, XLogP of 13.61, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143727484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).