(8S,16Z,28E,30R)-dotriaconta-16,28-dien-2,4,6,31-tetrayne-1,8,30-triol

C32H46O3 — CID 5469810

IUPAC(8S,16Z,28E,30R)-dotriaconta-16,28-dien-2,4,6,31-tetrayne-1,8,30-triol
SMILESC#C[C@H](O)/C=C/CCCCCCCCCC/C=C\CCCCCCC[C@H](O)C#CC#CC#CCO
InChIInChI=1S/C32H46O3/c1-2-31(34)27-23-19-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20-24-28-32(35)29-25-21-18-22-26-30-33/h1,7,9,23,27,31-35H,3-6,8,10-17,19-20,24,28,30H2/b9-7-,27-23+/t31-,32-/m0/s1
InChIKeyQTLSWJYHGFEXNL-FFUIAIKSSA-N
MW478.72 g/mol
LogP6.09
Rot. Bonds20

About (8S,16Z,28E,30R)-dotriaconta-16,28-dien-2,4,6,31-tetrayne-1,8,30-triol

(8S,16Z,28E,30R)-dotriaconta-16,28-dien-2,4,6,31-tetrayne-1,8,30-triol (PubChem CID 5469810) has the molecular formula C32H46O3 and a molecular weight of 478.72 g/mol. Its IUPAC name is (8S,16Z,28E,30R)-dotriaconta-16,28-dien-2,4,6,31-tetrayne-1,8,30-triol.

Molecular Properties

Compound Name(8S,16Z,28E,30R)-dotriaconta-16,28-dien-2,4,6,31-tetrayne-1,8,30-triol
PubChem CID5469810
Molecular FormulaC32H46O3
Molecular Weight478.72 g/mol
Exact Mass478.34
IUPAC Name(8S,16Z,28E,30R)-dotriaconta-16,28-dien-2,4,6,31-tetrayne-1,8,30-triol
SMILESC#C[C@H](O)/C=C/CCCCCCCCCC/C=C\CCCCCCC[C@H](O)C#CC#CC#CCO
InChIInChI=1S/C32H46O3/c1-2-31(34)27-23-19-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20-24-28-32(35)29-25-21-18-22-26-30-33/h1,7,9,23,27,31-35H,3-6,8,10-17,19-20,24,28,30H2/b9-7-,27-23+/t31-,32-/m0/s1
InChIKeyQTLSWJYHGFEXNL-FFUIAIKSSA-N
XLogP6.09
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.72
LogP ≤ 56.09
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,16Z,28E,30R)-dotriaconta-16,28-dien-2,4,6,31-tetrayne-1,8,30-triol?
The IUPAC name of (8S,16Z,28E,30R)-dotriaconta-16,28-dien-2,4,6,31-tetrayne-1,8,30-triol (CID 5469810) is (8S,16Z,28E,30R)-dotriaconta-16,28-dien-2,4,6,31-tetrayne-1,8,30-triol.
What is the SMILES notation for (8S,16Z,28E,30R)-dotriaconta-16,28-dien-2,4,6,31-tetrayne-1,8,30-triol?
The canonical SMILES for (8S,16Z,28E,30R)-dotriaconta-16,28-dien-2,4,6,31-tetrayne-1,8,30-triol is C#C[C@H](O)/C=C/CCCCCCCCCC/C=C\CCCCCCC[C@H](O)C#CC#CC#CCO.
What is the InChIKey of (8S,16Z,28E,30R)-dotriaconta-16,28-dien-2,4,6,31-tetrayne-1,8,30-triol?
The InChIKey is QTLSWJYHGFEXNL-FFUIAIKSSA-N. The full InChI is InChI=1S/C32H46O3/c1-2-31(34)27-23-19-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20-24-28-32(35)29-25-21-18-22-26-30-33/h1,7,9,23,27,31-35H,3-6,8,10-17,19-20,24,28,30H2/b9-7-,27-23+/t31-,32-/m0/s1.
What are the key properties of (8S,16Z,28E,30R)-dotriaconta-16,28-dien-2,4,6,31-tetrayne-1,8,30-triol?
(8S,16Z,28E,30R)-dotriaconta-16,28-dien-2,4,6,31-tetrayne-1,8,30-triol has a molecular weight of 478.72 g/mol, XLogP of 6.09, 20 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,16Z,28E,30R)-dotriaconta-16,28-dien-2,4,6,31-tetrayne-1,8,30-triol is sourced from PubChem (CID 5469810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).