13-hydroxy-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid

C20H26O4 — CID 162890215

IUPAC13-hydroxy-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
SMILESC=C1CC23CC1CCC2C12CC(=O)C(C)(CC(O)C1)C2C3C(=O)O
InChIInChI=1S/C20H26O4/c1-10-5-19-6-11(10)3-4-13(19)20-8-12(21)7-18(2,14(22)9-20)16(20)15(19)17(23)24/h11-13,15-16,21H,1,3-9H2,2H3,(H,23,24)
InChIKeyYDRPJJOHGMOAKP-UHFFFAOYSA-N
MW330.42 g/mol
LogP2.80
Rot. Bonds1

About 13-hydroxy-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid

13-hydroxy-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid (PubChem CID 162890215) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is 13-hydroxy-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid.

Molecular Properties

Compound Name13-hydroxy-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
PubChem CID162890215
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name13-hydroxy-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
SMILESC=C1CC23CC1CCC2C12CC(=O)C(C)(CC(O)C1)C2C3C(=O)O
InChIInChI=1S/C20H26O4/c1-10-5-19-6-11(10)3-4-13(19)20-8-12(21)7-18(2,14(22)9-20)16(20)15(19)17(23)24/h11-13,15-16,21H,1,3-9H2,2H3,(H,23,24)
InChIKeyYDRPJJOHGMOAKP-UHFFFAOYSA-N
XLogP2.80
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 13-hydroxy-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-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

Frequently Asked Questions

What is the IUPAC name of 13-hydroxy-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid?
The IUPAC name of 13-hydroxy-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid (CID 162890215) is 13-hydroxy-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid.
What is the SMILES notation for 13-hydroxy-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid?
The canonical SMILES for 13-hydroxy-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid is C=C1CC23CC1CCC2C12CC(=O)C(C)(CC(O)C1)C2C3C(=O)O.
What is the InChIKey of 13-hydroxy-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid?
The InChIKey is YDRPJJOHGMOAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O4/c1-10-5-19-6-11(10)3-4-13(19)20-8-12(21)7-18(2,14(22)9-20)16(20)15(19)17(23)24/h11-13,15-16,21H,1,3-9H2,2H3,(H,23,24).
What are the key properties of 13-hydroxy-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid?
13-hydroxy-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid has a molecular weight of 330.42 g/mol, XLogP of 2.80, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-hydroxy-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid is sourced from PubChem (CID 162890215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).