(18Z,29E)-tritriaconta-18,29-dien-2,4,32-triyne-1,6,31-triol

C33H52O3 — CID 11799453

IUPAC(18Z,29E)-tritriaconta-18,29-dien-2,4,32-triyne-1,6,31-triol
SMILESC#CC(O)/C=C/CCCCCCCCC/C=C\CCCCCCCCCCCC(O)C#CC#CCO
InChIInChI=1S/C33H52O3/c1-2-32(35)28-24-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-25-29-33(36)30-26-23-27-31-34/h1,3-4,24,28,32-36H,5-22,25,29,31H2/b4-3-,28-24+
InChIKeyXZPARIIPCPBWHJ-VTHIMXSSSA-N
MW496.78 g/mol
LogP7.25
Rot. Bonds23

About (18Z,29E)-tritriaconta-18,29-dien-2,4,32-triyne-1,6,31-triol

(18Z,29E)-tritriaconta-18,29-dien-2,4,32-triyne-1,6,31-triol (PubChem CID 11799453) has the molecular formula C33H52O3 and a molecular weight of 496.78 g/mol. Its IUPAC name is (18Z,29E)-tritriaconta-18,29-dien-2,4,32-triyne-1,6,31-triol.

Molecular Properties

Compound Name(18Z,29E)-tritriaconta-18,29-dien-2,4,32-triyne-1,6,31-triol
PubChem CID11799453
Molecular FormulaC33H52O3
Molecular Weight496.78 g/mol
Exact Mass496.39
IUPAC Name(18Z,29E)-tritriaconta-18,29-dien-2,4,32-triyne-1,6,31-triol
SMILESC#CC(O)/C=C/CCCCCCCCC/C=C\CCCCCCCCCCCC(O)C#CC#CCO
InChIInChI=1S/C33H52O3/c1-2-32(35)28-24-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-25-29-33(36)30-26-23-27-31-34/h1,3-4,24,28,32-36H,5-22,25,29,31H2/b4-3-,28-24+
InChIKeyXZPARIIPCPBWHJ-VTHIMXSSSA-N
XLogP7.25
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.78
LogP ≤ 57.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (18Z,29E)-tritriaconta-18,29-dien-2,4,32-triyne-1,6,31-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 (18Z,29E)-tritriaconta-18,29-dien-2,4,32-triyne-1,6,31-triol?
The IUPAC name of (18Z,29E)-tritriaconta-18,29-dien-2,4,32-triyne-1,6,31-triol (CID 11799453) is (18Z,29E)-tritriaconta-18,29-dien-2,4,32-triyne-1,6,31-triol.
What is the SMILES notation for (18Z,29E)-tritriaconta-18,29-dien-2,4,32-triyne-1,6,31-triol?
The canonical SMILES for (18Z,29E)-tritriaconta-18,29-dien-2,4,32-triyne-1,6,31-triol is C#CC(O)/C=C/CCCCCCCCC/C=C\CCCCCCCCCCCC(O)C#CC#CCO.
What is the InChIKey of (18Z,29E)-tritriaconta-18,29-dien-2,4,32-triyne-1,6,31-triol?
The InChIKey is XZPARIIPCPBWHJ-VTHIMXSSSA-N. The full InChI is InChI=1S/C33H52O3/c1-2-32(35)28-24-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-25-29-33(36)30-26-23-27-31-34/h1,3-4,24,28,32-36H,5-22,25,29,31H2/b4-3-,28-24+.
What are the key properties of (18Z,29E)-tritriaconta-18,29-dien-2,4,32-triyne-1,6,31-triol?
(18Z,29E)-tritriaconta-18,29-dien-2,4,32-triyne-1,6,31-triol has a molecular weight of 496.78 g/mol, XLogP of 7.25, 23 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (18Z,29E)-tritriaconta-18,29-dien-2,4,32-triyne-1,6,31-triol is sourced from PubChem (CID 11799453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).