(8S,17Z,29E,31R)-tritriaconta-17,29-dien-2,4,6,32-tetrayne-1,8,31-triol

C33H48O3 — CID 5469811

IUPAC(8S,17Z,29E,31R)-tritriaconta-17,29-dien-2,4,6,32-tetrayne-1,8,31-triol
SMILESC#C[C@H](O)/C=C/CCCCCCCCCC/C=C\CCCCCCCC[C@H](O)C#CC#CC#CCO
InChIInChI=1S/C33H48O3/c1-2-32(35)28-24-20-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-21-25-29-33(36)30-26-22-19-23-27-31-34/h1,6,8,24,28,32-36H,3-5,7,9-18,20-21,25,29,31H2/b8-6-,28-24+/t32-,33-/m0/s1
InChIKeyOWUBELJGCSVHLJ-TUEHXAPJSA-N
MW492.74 g/mol
LogP6.48
Rot. Bonds21

About (8S,17Z,29E,31R)-tritriaconta-17,29-dien-2,4,6,32-tetrayne-1,8,31-triol

(8S,17Z,29E,31R)-tritriaconta-17,29-dien-2,4,6,32-tetrayne-1,8,31-triol (PubChem CID 5469811) has the molecular formula C33H48O3 and a molecular weight of 492.74 g/mol. Its IUPAC name is (8S,17Z,29E,31R)-tritriaconta-17,29-dien-2,4,6,32-tetrayne-1,8,31-triol.

Molecular Properties

Compound Name(8S,17Z,29E,31R)-tritriaconta-17,29-dien-2,4,6,32-tetrayne-1,8,31-triol
PubChem CID5469811
Molecular FormulaC33H48O3
Molecular Weight492.74 g/mol
Exact Mass492.36
IUPAC Name(8S,17Z,29E,31R)-tritriaconta-17,29-dien-2,4,6,32-tetrayne-1,8,31-triol
SMILESC#C[C@H](O)/C=C/CCCCCCCCCC/C=C\CCCCCCCC[C@H](O)C#CC#CC#CCO
InChIInChI=1S/C33H48O3/c1-2-32(35)28-24-20-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-21-25-29-33(36)30-26-22-19-23-27-31-34/h1,6,8,24,28,32-36H,3-5,7,9-18,20-21,25,29,31H2/b8-6-,28-24+/t32-,33-/m0/s1
InChIKeyOWUBELJGCSVHLJ-TUEHXAPJSA-N
XLogP6.48
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.74
LogP ≤ 56.48
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'}

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Frequently Asked Questions

What is the IUPAC name of (8S,17Z,29E,31R)-tritriaconta-17,29-dien-2,4,6,32-tetrayne-1,8,31-triol?
The IUPAC name of (8S,17Z,29E,31R)-tritriaconta-17,29-dien-2,4,6,32-tetrayne-1,8,31-triol (CID 5469811) is (8S,17Z,29E,31R)-tritriaconta-17,29-dien-2,4,6,32-tetrayne-1,8,31-triol.
What is the SMILES notation for (8S,17Z,29E,31R)-tritriaconta-17,29-dien-2,4,6,32-tetrayne-1,8,31-triol?
The canonical SMILES for (8S,17Z,29E,31R)-tritriaconta-17,29-dien-2,4,6,32-tetrayne-1,8,31-triol is C#C[C@H](O)/C=C/CCCCCCCCCC/C=C\CCCCCCCC[C@H](O)C#CC#CC#CCO.
What is the InChIKey of (8S,17Z,29E,31R)-tritriaconta-17,29-dien-2,4,6,32-tetrayne-1,8,31-triol?
The InChIKey is OWUBELJGCSVHLJ-TUEHXAPJSA-N. The full InChI is InChI=1S/C33H48O3/c1-2-32(35)28-24-20-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-21-25-29-33(36)30-26-22-19-23-27-31-34/h1,6,8,24,28,32-36H,3-5,7,9-18,20-21,25,29,31H2/b8-6-,28-24+/t32-,33-/m0/s1.
What are the key properties of (8S,17Z,29E,31R)-tritriaconta-17,29-dien-2,4,6,32-tetrayne-1,8,31-triol?
(8S,17Z,29E,31R)-tritriaconta-17,29-dien-2,4,6,32-tetrayne-1,8,31-triol has a molecular weight of 492.74 g/mol, XLogP of 6.48, 21 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,17Z,29E,31R)-tritriaconta-17,29-dien-2,4,6,32-tetrayne-1,8,31-triol is sourced from PubChem (CID 5469811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).