(6R,7R,8S,16Z,28Z)-hentriaconta-16,28-dien-2,4,30-triyne-1,6,7,8-tetrol

C31H48O4 — CID 71545564

IUPAC(6R,7R,8S,16Z,28Z)-hentriaconta-16,28-dien-2,4,30-triyne-1,6,7,8-tetrol
SMILESC#C/C=C\CCCCCCCCCC/C=C\CCCCCCC[C@H](O)[C@@H](O)[C@H](O)C#CC#CCO
InChIInChI=1S/C31H48O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26-29(33)31(35)30(34)27-24-22-25-28-32/h1,3-4,15-16,29-35H,5-14,17-21,23,26,28H2/b4-3-,16-15-/t29-,30+,31+/m0/s1
InChIKeyJGOAHEYAROHLQK-XQEXHZJDSA-N
MW484.72 g/mol
LogP5.45
Rot. Bonds21

About (6R,7R,8S,16Z,28Z)-hentriaconta-16,28-dien-2,4,30-triyne-1,6,7,8-tetrol

(6R,7R,8S,16Z,28Z)-hentriaconta-16,28-dien-2,4,30-triyne-1,6,7,8-tetrol (PubChem CID 71545564) has the molecular formula C31H48O4 and a molecular weight of 484.72 g/mol. Its IUPAC name is (6R,7R,8S,16Z,28Z)-hentriaconta-16,28-dien-2,4,30-triyne-1,6,7,8-tetrol.

Molecular Properties

Compound Name(6R,7R,8S,16Z,28Z)-hentriaconta-16,28-dien-2,4,30-triyne-1,6,7,8-tetrol
PubChem CID71545564
Molecular FormulaC31H48O4
Molecular Weight484.72 g/mol
Exact Mass484.36
IUPAC Name(6R,7R,8S,16Z,28Z)-hentriaconta-16,28-dien-2,4,30-triyne-1,6,7,8-tetrol
SMILESC#C/C=C\CCCCCCCCCC/C=C\CCCCCCC[C@H](O)[C@@H](O)[C@H](O)C#CC#CCO
InChIInChI=1S/C31H48O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26-29(33)31(35)30(34)27-24-22-25-28-32/h1,3-4,15-16,29-35H,5-14,17-21,23,26,28H2/b4-3-,16-15-/t29-,30+,31+/m0/s1
InChIKeyJGOAHEYAROHLQK-XQEXHZJDSA-N
XLogP5.45
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.72
LogP ≤ 55.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 (6R,7R,8S,16Z,28Z)-hentriaconta-16,28-dien-2,4,30-triyne-1,6,7,8-tetrol?
The IUPAC name of (6R,7R,8S,16Z,28Z)-hentriaconta-16,28-dien-2,4,30-triyne-1,6,7,8-tetrol (CID 71545564) is (6R,7R,8S,16Z,28Z)-hentriaconta-16,28-dien-2,4,30-triyne-1,6,7,8-tetrol.
What is the SMILES notation for (6R,7R,8S,16Z,28Z)-hentriaconta-16,28-dien-2,4,30-triyne-1,6,7,8-tetrol?
The canonical SMILES for (6R,7R,8S,16Z,28Z)-hentriaconta-16,28-dien-2,4,30-triyne-1,6,7,8-tetrol is C#C/C=C\CCCCCCCCCC/C=C\CCCCCCC[C@H](O)[C@@H](O)[C@H](O)C#CC#CCO.
What is the InChIKey of (6R,7R,8S,16Z,28Z)-hentriaconta-16,28-dien-2,4,30-triyne-1,6,7,8-tetrol?
The InChIKey is JGOAHEYAROHLQK-XQEXHZJDSA-N. The full InChI is InChI=1S/C31H48O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26-29(33)31(35)30(34)27-24-22-25-28-32/h1,3-4,15-16,29-35H,5-14,17-21,23,26,28H2/b4-3-,16-15-/t29-,30+,31+/m0/s1.
What are the key properties of (6R,7R,8S,16Z,28Z)-hentriaconta-16,28-dien-2,4,30-triyne-1,6,7,8-tetrol?
(6R,7R,8S,16Z,28Z)-hentriaconta-16,28-dien-2,4,30-triyne-1,6,7,8-tetrol has a molecular weight of 484.72 g/mol, XLogP of 5.45, 21 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R,8S,16Z,28Z)-hentriaconta-16,28-dien-2,4,30-triyne-1,6,7,8-tetrol is sourced from PubChem (CID 71545564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).