(8S,17Z,27E,29R)-hentriaconta-17,27-dien-2,4,6,30-tetrayne-1,8,29-triol

C31H44O3 — CID 5469812

IUPAC(8S,17Z,27E,29R)-hentriaconta-17,27-dien-2,4,6,30-tetrayne-1,8,29-triol
SMILESC#C[C@H](O)/C=C/CCCCCCCC/C=C\CCCCCCCC[C@H](O)C#CC#CC#CCO
InChIInChI=1S/C31H44O3/c1-2-30(33)26-22-18-15-13-11-9-7-5-3-4-6-8-10-12-14-16-19-23-27-31(34)28-24-20-17-21-25-29-32/h1,4,6,22,26,30-34H,3,5,7-16,18-19,23,27,29H2/b6-4-,26-22+/t30-,31-/m0/s1
InChIKeyRYOORYDDTFATPC-XOERQBCYSA-N
MW464.69 g/mol
LogP5.70
Rot. Bonds19

About (8S,17Z,27E,29R)-hentriaconta-17,27-dien-2,4,6,30-tetrayne-1,8,29-triol

(8S,17Z,27E,29R)-hentriaconta-17,27-dien-2,4,6,30-tetrayne-1,8,29-triol (PubChem CID 5469812) has the molecular formula C31H44O3 and a molecular weight of 464.69 g/mol. Its IUPAC name is (8S,17Z,27E,29R)-hentriaconta-17,27-dien-2,4,6,30-tetrayne-1,8,29-triol.

Molecular Properties

Compound Name(8S,17Z,27E,29R)-hentriaconta-17,27-dien-2,4,6,30-tetrayne-1,8,29-triol
PubChem CID5469812
Molecular FormulaC31H44O3
Molecular Weight464.69 g/mol
Exact Mass464.33
IUPAC Name(8S,17Z,27E,29R)-hentriaconta-17,27-dien-2,4,6,30-tetrayne-1,8,29-triol
SMILESC#C[C@H](O)/C=C/CCCCCCCC/C=C\CCCCCCCC[C@H](O)C#CC#CC#CCO
InChIInChI=1S/C31H44O3/c1-2-30(33)26-22-18-15-13-11-9-7-5-3-4-6-8-10-12-14-16-19-23-27-31(34)28-24-20-17-21-25-29-32/h1,4,6,22,26,30-34H,3,5,7-16,18-19,23,27,29H2/b6-4-,26-22+/t30-,31-/m0/s1
InChIKeyRYOORYDDTFATPC-XOERQBCYSA-N
XLogP5.70
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.69
LogP ≤ 55.70
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,27E,29R)-hentriaconta-17,27-dien-2,4,6,30-tetrayne-1,8,29-triol?
The IUPAC name of (8S,17Z,27E,29R)-hentriaconta-17,27-dien-2,4,6,30-tetrayne-1,8,29-triol (CID 5469812) is (8S,17Z,27E,29R)-hentriaconta-17,27-dien-2,4,6,30-tetrayne-1,8,29-triol.
What is the SMILES notation for (8S,17Z,27E,29R)-hentriaconta-17,27-dien-2,4,6,30-tetrayne-1,8,29-triol?
The canonical SMILES for (8S,17Z,27E,29R)-hentriaconta-17,27-dien-2,4,6,30-tetrayne-1,8,29-triol is C#C[C@H](O)/C=C/CCCCCCCC/C=C\CCCCCCCC[C@H](O)C#CC#CC#CCO.
What is the InChIKey of (8S,17Z,27E,29R)-hentriaconta-17,27-dien-2,4,6,30-tetrayne-1,8,29-triol?
The InChIKey is RYOORYDDTFATPC-XOERQBCYSA-N. The full InChI is InChI=1S/C31H44O3/c1-2-30(33)26-22-18-15-13-11-9-7-5-3-4-6-8-10-12-14-16-19-23-27-31(34)28-24-20-17-21-25-29-32/h1,4,6,22,26,30-34H,3,5,7-16,18-19,23,27,29H2/b6-4-,26-22+/t30-,31-/m0/s1.
What are the key properties of (8S,17Z,27E,29R)-hentriaconta-17,27-dien-2,4,6,30-tetrayne-1,8,29-triol?
(8S,17Z,27E,29R)-hentriaconta-17,27-dien-2,4,6,30-tetrayne-1,8,29-triol has a molecular weight of 464.69 g/mol, XLogP of 5.70, 19 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,17Z,27E,29R)-hentriaconta-17,27-dien-2,4,6,30-tetrayne-1,8,29-triol is sourced from PubChem (CID 5469812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).