(3R,4S,9R,11R)-4-methyldotriacontane-3,9,11-triol

C33H68O3 — CID 122706129

IUPAC(3R,4S,9R,11R)-4-methyldotriacontane-3,9,11-triol
SMILESCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C[C@H](O)CCCC[C@H](C)[C@H](O)CC
InChIInChI=1S/C33H68O3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-31(34)29-32(35)28-25-24-26-30(3)33(36)5-2/h30-36H,4-29H2,1-3H3/t30-,31+,32+,33+/m0/s1
InChIKeyLCBMZQAFNALYOG-LDLFXXLYSA-N
MW512.90 g/mol
LogP9.89
Rot. Bonds29

About (3R,4S,9R,11R)-4-methyldotriacontane-3,9,11-triol

(3R,4S,9R,11R)-4-methyldotriacontane-3,9,11-triol (PubChem CID 122706129) has the molecular formula C33H68O3 and a molecular weight of 512.90 g/mol. Its IUPAC name is (3R,4S,9R,11R)-4-methyldotriacontane-3,9,11-triol.

Molecular Properties

Compound Name(3R,4S,9R,11R)-4-methyldotriacontane-3,9,11-triol
PubChem CID122706129
Molecular FormulaC33H68O3
Molecular Weight512.90 g/mol
Exact Mass512.52
IUPAC Name(3R,4S,9R,11R)-4-methyldotriacontane-3,9,11-triol
SMILESCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C[C@H](O)CCCC[C@H](C)[C@H](O)CC
InChIInChI=1S/C33H68O3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-31(34)29-32(35)28-25-24-26-30(3)33(36)5-2/h30-36H,4-29H2,1-3H3/t30-,31+,32+,33+/m0/s1
InChIKeyLCBMZQAFNALYOG-LDLFXXLYSA-N
XLogP9.89
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds29
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.90
LogP ≤ 59.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R,4S,9R,11R)-4-methyldotriacontane-3,9,11-triol 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 (3R,4S,9R,11R)-4-methyldotriacontane-3,9,11-triol?
The IUPAC name of (3R,4S,9R,11R)-4-methyldotriacontane-3,9,11-triol (CID 122706129) is (3R,4S,9R,11R)-4-methyldotriacontane-3,9,11-triol.
What is the SMILES notation for (3R,4S,9R,11R)-4-methyldotriacontane-3,9,11-triol?
The canonical SMILES for (3R,4S,9R,11R)-4-methyldotriacontane-3,9,11-triol is CCCCCCCCCCCCCCCCCCCCC[C@@H](O)C[C@H](O)CCCC[C@H](C)[C@H](O)CC.
What is the InChIKey of (3R,4S,9R,11R)-4-methyldotriacontane-3,9,11-triol?
The InChIKey is LCBMZQAFNALYOG-LDLFXXLYSA-N. The full InChI is InChI=1S/C33H68O3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-31(34)29-32(35)28-25-24-26-30(3)33(36)5-2/h30-36H,4-29H2,1-3H3/t30-,31+,32+,33+/m0/s1.
What are the key properties of (3R,4S,9R,11R)-4-methyldotriacontane-3,9,11-triol?
(3R,4S,9R,11R)-4-methyldotriacontane-3,9,11-triol has a molecular weight of 512.90 g/mol, XLogP of 9.89, 29 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,9R,11R)-4-methyldotriacontane-3,9,11-triol is sourced from PubChem (CID 122706129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).