(3R,4E,15Z,21Z,32E,34R)-hexatriaconta-4,15,21,32-tetraen-1,35-diyne-3,34-diol

C36H58O2 — CID 53354924

IUPAC(3R,4E,15Z,21Z,32E,34R)-hexatriaconta-4,15,21,32-tetraen-1,35-diyne-3,34-diol
SMILESC#C[C@H](O)/C=C/CCCCCCCCC/C=C\CCCC/C=C\CCCCCCCCC/C=C/[C@@H](O)C#C
InChIInChI=1S/C36H58O2/c1-3-35(37)33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36(38)4-2/h1-2,9-12,31-38H,5-8,13-30H2/b11-9-,12-10-,33-31+,34-32+/t35-,36-/m0/s1
InChIKeyXAIZWFVGVMCODQ-IJQLRHIVSA-N
MW522.86 g/mol
LogP9.78
Rot. Bonds27

About (3R,4E,15Z,21Z,32E,34R)-hexatriaconta-4,15,21,32-tetraen-1,35-diyne-3,34-diol

(3R,4E,15Z,21Z,32E,34R)-hexatriaconta-4,15,21,32-tetraen-1,35-diyne-3,34-diol (PubChem CID 53354924) has the molecular formula C36H58O2 and a molecular weight of 522.86 g/mol. Its IUPAC name is (3R,4E,15Z,21Z,32E,34R)-hexatriaconta-4,15,21,32-tetraen-1,35-diyne-3,34-diol.

Molecular Properties

Compound Name(3R,4E,15Z,21Z,32E,34R)-hexatriaconta-4,15,21,32-tetraen-1,35-diyne-3,34-diol
PubChem CID53354924
Molecular FormulaC36H58O2
Molecular Weight522.86 g/mol
Exact Mass522.44
IUPAC Name(3R,4E,15Z,21Z,32E,34R)-hexatriaconta-4,15,21,32-tetraen-1,35-diyne-3,34-diol
SMILESC#C[C@H](O)/C=C/CCCCCCCCC/C=C\CCCC/C=C\CCCCCCCCC/C=C/[C@@H](O)C#C
InChIInChI=1S/C36H58O2/c1-3-35(37)33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36(38)4-2/h1-2,9-12,31-38H,5-8,13-30H2/b11-9-,12-10-,33-31+,34-32+/t35-,36-/m0/s1
InChIKeyXAIZWFVGVMCODQ-IJQLRHIVSA-N
XLogP9.78
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.86
LogP ≤ 59.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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Related Compounds

Panaxynol
CID 5281149
Falcarindiol
CID 5281148
(S)-Falcarinol
CID 5469789
(9E)-heptadeca-1,9-dien-4,6-diyn-3-ol
CID 5353620
(3S,4E,15Z)-docosa-4,15-dien-1-yn-3-ol
CID 5469777
Triangulyne A
CID 5469810
(-)-Petrosynoic Acid B
CID 71658903
(-)-Petrosynoic Acid C
CID 71658904
Corticatic Acid A
CID 6443296
Ginsenoyne J
CID 131752800
Heptadeca-1,9-diene-4,6-diyne-3,8-diol
CID 5317309
Pellynol D
CID 10553995

Frequently Asked Questions

What is the IUPAC name of (3R,4E,15Z,21Z,32E,34R)-hexatriaconta-4,15,21,32-tetraen-1,35-diyne-3,34-diol?
The IUPAC name of (3R,4E,15Z,21Z,32E,34R)-hexatriaconta-4,15,21,32-tetraen-1,35-diyne-3,34-diol (CID 53354924) is (3R,4E,15Z,21Z,32E,34R)-hexatriaconta-4,15,21,32-tetraen-1,35-diyne-3,34-diol.
What is the SMILES notation for (3R,4E,15Z,21Z,32E,34R)-hexatriaconta-4,15,21,32-tetraen-1,35-diyne-3,34-diol?
The canonical SMILES for (3R,4E,15Z,21Z,32E,34R)-hexatriaconta-4,15,21,32-tetraen-1,35-diyne-3,34-diol is C#C[C@H](O)/C=C/CCCCCCCCC/C=C\CCCC/C=C\CCCCCCCCC/C=C/[C@@H](O)C#C.
What is the InChIKey of (3R,4E,15Z,21Z,32E,34R)-hexatriaconta-4,15,21,32-tetraen-1,35-diyne-3,34-diol?
The InChIKey is XAIZWFVGVMCODQ-IJQLRHIVSA-N. The full InChI is InChI=1S/C36H58O2/c1-3-35(37)33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36(38)4-2/h1-2,9-12,31-38H,5-8,13-30H2/b11-9-,12-10-,33-31+,34-32+/t35-,36-/m0/s1.
What are the key properties of (3R,4E,15Z,21Z,32E,34R)-hexatriaconta-4,15,21,32-tetraen-1,35-diyne-3,34-diol?
(3R,4E,15Z,21Z,32E,34R)-hexatriaconta-4,15,21,32-tetraen-1,35-diyne-3,34-diol has a molecular weight of 522.86 g/mol, XLogP of 9.78, 27 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4E,15Z,21Z,32E,34R)-hexatriaconta-4,15,21,32-tetraen-1,35-diyne-3,34-diol is sourced from PubChem (CID 53354924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).