10-benzoyloxy-1,2,6a,6b,9,9,12a-heptamethyl-8-oxo-1,2,3,4,5,6,6a,7,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

C37H50O5 — CID 131751331

IUPAC10-benzoyloxy-1,2,6a,6b,9,9,12a-heptamethyl-8-oxo-1,2,3,4,5,6,6a,7,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILESCC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC(=O)c6ccccc6)C(C)(C)C5C(=O)CC43C)C2C1C
InChIInChI=1S/C37H50O5/c1-22-15-18-37(32(40)41)20-19-35(6)25(29(37)23(22)2)13-14-27-34(5)17-16-28(42-31(39)24-11-9-8-10-12-24)33(3,4)30(34)26(38)21-36(27,35)7/h8-13,22-23,27-30H,14-21H2,1-7H3,(H,40,41)
InChIKeyWTRSURIFLHBSLZ-UHFFFAOYSA-N
MW574.80 g/mol
LogP8.13
Rot. Bonds3

About 10-benzoyloxy-1,2,6a,6b,9,9,12a-heptamethyl-8-oxo-1,2,3,4,5,6,6a,7,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

10-benzoyloxy-1,2,6a,6b,9,9,12a-heptamethyl-8-oxo-1,2,3,4,5,6,6a,7,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (PubChem CID 131751331) has the molecular formula C37H50O5 and a molecular weight of 574.80 g/mol. Its IUPAC name is 10-benzoyloxy-1,2,6a,6b,9,9,12a-heptamethyl-8-oxo-1,2,3,4,5,6,6a,7,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.

Molecular Properties

Compound Name10-benzoyloxy-1,2,6a,6b,9,9,12a-heptamethyl-8-oxo-1,2,3,4,5,6,6a,7,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
PubChem CID131751331
Molecular FormulaC37H50O5
Molecular Weight574.80 g/mol
Exact Mass574.37
IUPAC Name10-benzoyloxy-1,2,6a,6b,9,9,12a-heptamethyl-8-oxo-1,2,3,4,5,6,6a,7,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILESCC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC(=O)c6ccccc6)C(C)(C)C5C(=O)CC43C)C2C1C
InChIInChI=1S/C37H50O5/c1-22-15-18-37(32(40)41)20-19-35(6)25(29(37)23(22)2)13-14-27-34(5)17-16-28(42-31(39)24-11-9-8-10-12-24)33(3,4)30(34)26(38)21-36(27,35)7/h8-13,22-23,27-30H,14-21H2,1-7H3,(H,40,41)
InChIKeyWTRSURIFLHBSLZ-UHFFFAOYSA-N
XLogP8.13
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.80
LogP ≤ 58.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 10-benzoyloxy-1,2,6a,6b,9,9,12a-heptamethyl-8-oxo-1,2,3,4,5,6,6a,7,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 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

Benzyl oleanolate
CID 11753144
(3beta)-3,27-Bis(((2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)olean-12-en-28-oic acid
CID 6444290
Dihydrotestosterone benzoate
CID 13987
1,2-Benzenedicarboxylic acid, 1,2-bis(3,3,5-trimethylcyclohexyl) ester
CID 98024
Cholesteryl Benzoate
CID 2723613
3-(P-Coumaroyl)Ursolic Acid
CID 24203733
27-p-Coumaroyloxyursolic acid
CID 14758720
(23E)-Coumaroylhederagenin
CID 21599995
Scopadiol
CID 44559645
Testosterone benzoate
CID 101474
1,2-Benzenedicarboxylic acid, 1,2-bis[[tetradecahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenyl]methyl] ester
CID 118320
cis-p-Coumaroylcorosolic acid
CID 14335959

Frequently Asked Questions

What is the IUPAC name of 10-benzoyloxy-1,2,6a,6b,9,9,12a-heptamethyl-8-oxo-1,2,3,4,5,6,6a,7,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?
The IUPAC name of 10-benzoyloxy-1,2,6a,6b,9,9,12a-heptamethyl-8-oxo-1,2,3,4,5,6,6a,7,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (CID 131751331) is 10-benzoyloxy-1,2,6a,6b,9,9,12a-heptamethyl-8-oxo-1,2,3,4,5,6,6a,7,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.
What is the SMILES notation for 10-benzoyloxy-1,2,6a,6b,9,9,12a-heptamethyl-8-oxo-1,2,3,4,5,6,6a,7,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?
The canonical SMILES for 10-benzoyloxy-1,2,6a,6b,9,9,12a-heptamethyl-8-oxo-1,2,3,4,5,6,6a,7,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC(=O)c6ccccc6)C(C)(C)C5C(=O)CC43C)C2C1C.
What is the InChIKey of 10-benzoyloxy-1,2,6a,6b,9,9,12a-heptamethyl-8-oxo-1,2,3,4,5,6,6a,7,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?
The InChIKey is WTRSURIFLHBSLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50O5/c1-22-15-18-37(32(40)41)20-19-35(6)25(29(37)23(22)2)13-14-27-34(5)17-16-28(42-31(39)24-11-9-8-10-12-24)33(3,4)30(34)26(38)21-36(27,35)7/h8-13,22-23,27-30H,14-21H2,1-7H3,(H,40,41).
What are the key properties of 10-benzoyloxy-1,2,6a,6b,9,9,12a-heptamethyl-8-oxo-1,2,3,4,5,6,6a,7,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?
10-benzoyloxy-1,2,6a,6b,9,9,12a-heptamethyl-8-oxo-1,2,3,4,5,6,6a,7,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid has a molecular weight of 574.80 g/mol, XLogP of 8.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-benzoyloxy-1,2,6a,6b,9,9,12a-heptamethyl-8-oxo-1,2,3,4,5,6,6a,7,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is sourced from PubChem (CID 131751331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).