(4R,11S,14S,17R)-11-(hydroxymethyl)-4,14-dimethyl-17-propan-2-ylpentacyclo[9.7.0.02,4.05,9.014,18]octadec-8-ene-8-carboxylic acid

C25H38O3 — CID 71581917

IUPAC(4R,11S,14S,17R)-11-(hydroxymethyl)-4,14-dimethyl-17-propan-2-ylpentacyclo[9.7.0.02,4.05,9.014,18]octadec-8-ene-8-carboxylic acid
SMILESCC(C)C1CC[C@@]2(C)CC[C@]3(CO)CC4=C(C(=O)O)CCC4[C@]4(C)CC4C3C12
InChIInChI=1S/C25H38O3/c1-14(2)15-7-8-23(3)9-10-25(13-26)11-17-16(22(27)28)5-6-18(17)24(4)12-19(24)21(25)20(15)23/h14-15,18-21,26H,5-13H2,1-4H3,(H,27,28)/t15?,18?,19?,20?,21?,23-,24-,25+/m0/s1
InChIKeyIVOQOKYIPJPDKP-FTVOOAKHSA-N
MW386.58 g/mol
LogP5.28
Rot. Bonds3

About (4R,11S,14S,17R)-11-(hydroxymethyl)-4,14-dimethyl-17-propan-2-ylpentacyclo[9.7.0.02,4.05,9.014,18]octadec-8-ene-8-carboxylic acid

(4R,11S,14S,17R)-11-(hydroxymethyl)-4,14-dimethyl-17-propan-2-ylpentacyclo[9.7.0.02,4.05,9.014,18]octadec-8-ene-8-carboxylic acid (PubChem CID 71581917) has the molecular formula C25H38O3 and a molecular weight of 386.58 g/mol. Its IUPAC name is (4R,11S,14S,17R)-11-(hydroxymethyl)-4,14-dimethyl-17-propan-2-ylpentacyclo[9.7.0.02,4.05,9.014,18]octadec-8-ene-8-carboxylic acid.

Molecular Properties

Compound Name(4R,11S,14S,17R)-11-(hydroxymethyl)-4,14-dimethyl-17-propan-2-ylpentacyclo[9.7.0.02,4.05,9.014,18]octadec-8-ene-8-carboxylic acid
PubChem CID71581917
Molecular FormulaC25H38O3
Molecular Weight386.58 g/mol
Exact Mass386.28
IUPAC Name(4R,11S,14S,17R)-11-(hydroxymethyl)-4,14-dimethyl-17-propan-2-ylpentacyclo[9.7.0.02,4.05,9.014,18]octadec-8-ene-8-carboxylic acid
SMILESCC(C)C1CC[C@@]2(C)CC[C@]3(CO)CC4=C(C(=O)O)CCC4[C@]4(C)CC4C3C12
InChIInChI=1S/C25H38O3/c1-14(2)15-7-8-23(3)9-10-25(13-26)11-17-16(22(27)28)5-6-18(17)24(4)12-19(24)21(25)20(15)23/h14-15,18-21,26H,5-13H2,1-4H3,(H,27,28)/t15?,18?,19?,20?,21?,23-,24-,25+/m0/s1
InChIKeyIVOQOKYIPJPDKP-FTVOOAKHSA-N
XLogP5.28
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.58
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (4R,11S,14S,17R)-11-(hydroxymethyl)-4,14-dimethyl-17-propan-2-ylpentacyclo[9.7.0.02,4.05,9.014,18]octadec-8-ene-8-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 (4R,11S,14S,17R)-11-(hydroxymethyl)-4,14-dimethyl-17-propan-2-ylpentacyclo[9.7.0.02,4.05,9.014,18]octadec-8-ene-8-carboxylic acid?
The IUPAC name of (4R,11S,14S,17R)-11-(hydroxymethyl)-4,14-dimethyl-17-propan-2-ylpentacyclo[9.7.0.02,4.05,9.014,18]octadec-8-ene-8-carboxylic acid (CID 71581917) is (4R,11S,14S,17R)-11-(hydroxymethyl)-4,14-dimethyl-17-propan-2-ylpentacyclo[9.7.0.02,4.05,9.014,18]octadec-8-ene-8-carboxylic acid.
What is the SMILES notation for (4R,11S,14S,17R)-11-(hydroxymethyl)-4,14-dimethyl-17-propan-2-ylpentacyclo[9.7.0.02,4.05,9.014,18]octadec-8-ene-8-carboxylic acid?
The canonical SMILES for (4R,11S,14S,17R)-11-(hydroxymethyl)-4,14-dimethyl-17-propan-2-ylpentacyclo[9.7.0.02,4.05,9.014,18]octadec-8-ene-8-carboxylic acid is CC(C)C1CC[C@@]2(C)CC[C@]3(CO)CC4=C(C(=O)O)CCC4[C@]4(C)CC4C3C12.
What is the InChIKey of (4R,11S,14S,17R)-11-(hydroxymethyl)-4,14-dimethyl-17-propan-2-ylpentacyclo[9.7.0.02,4.05,9.014,18]octadec-8-ene-8-carboxylic acid?
The InChIKey is IVOQOKYIPJPDKP-FTVOOAKHSA-N. The full InChI is InChI=1S/C25H38O3/c1-14(2)15-7-8-23(3)9-10-25(13-26)11-17-16(22(27)28)5-6-18(17)24(4)12-19(24)21(25)20(15)23/h14-15,18-21,26H,5-13H2,1-4H3,(H,27,28)/t15?,18?,19?,20?,21?,23-,24-,25+/m0/s1.
What are the key properties of (4R,11S,14S,17R)-11-(hydroxymethyl)-4,14-dimethyl-17-propan-2-ylpentacyclo[9.7.0.02,4.05,9.014,18]octadec-8-ene-8-carboxylic acid?
(4R,11S,14S,17R)-11-(hydroxymethyl)-4,14-dimethyl-17-propan-2-ylpentacyclo[9.7.0.02,4.05,9.014,18]octadec-8-ene-8-carboxylic acid has a molecular weight of 386.58 g/mol, XLogP of 5.28, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,11S,14S,17R)-11-(hydroxymethyl)-4,14-dimethyl-17-propan-2-ylpentacyclo[9.7.0.02,4.05,9.014,18]octadec-8-ene-8-carboxylic acid is sourced from PubChem (CID 71581917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).