(3S,14S,21E,27E,43Z)-hexatetraconta-21,27,43-trien-1,12,15,45-tetrayne-3,14-diol

C46H72O2 — CID 44559096

IUPAC(3S,14S,21E,27E,43Z)-hexatetraconta-21,27,43-trien-1,12,15,45-tetrayne-3,14-diol
SMILESC#C/C=C\CCCCCCCCCCCCCC/C=C/CCCC/C=C/CCCCC#C[C@@H](O)C#CCCCCCCCC[C@H](O)C#C
InChIInChI=1S/C46H72O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-34-37-40-43-46(48)44-41-38-35-32-31-33-36-39-42-45(47)4-2/h1-2,5-6,21-22,27-28,45-48H,7-20,23-26,29-39,42H2/b6-5-,22-21+,28-27+/t45-,46-/m1/s1
InChIKeyWZGVLTCUKBJJMW-VDMGAKNHSA-N
MW657.08 g/mol
LogP12.35
Rot. Bonds32

About (3S,14S,21E,27E,43Z)-hexatetraconta-21,27,43-trien-1,12,15,45-tetrayne-3,14-diol

(3S,14S,21E,27E,43Z)-hexatetraconta-21,27,43-trien-1,12,15,45-tetrayne-3,14-diol (PubChem CID 44559096) has the molecular formula C46H72O2 and a molecular weight of 657.08 g/mol. Its IUPAC name is (3S,14S,21E,27E,43Z)-hexatetraconta-21,27,43-trien-1,12,15,45-tetrayne-3,14-diol.

Molecular Properties

Compound Name(3S,14S,21E,27E,43Z)-hexatetraconta-21,27,43-trien-1,12,15,45-tetrayne-3,14-diol
PubChem CID44559096
Molecular FormulaC46H72O2
Molecular Weight657.08 g/mol
Exact Mass656.55
IUPAC Name(3S,14S,21E,27E,43Z)-hexatetraconta-21,27,43-trien-1,12,15,45-tetrayne-3,14-diol
SMILESC#C/C=C\CCCCCCCCCCCCCC/C=C/CCCC/C=C/CCCCC#C[C@@H](O)C#CCCCCCCCC[C@H](O)C#C
InChIInChI=1S/C46H72O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-34-37-40-43-46(48)44-41-38-35-32-31-33-36-39-42-45(47)4-2/h1-2,5-6,21-22,27-28,45-48H,7-20,23-26,29-39,42H2/b6-5-,22-21+,28-27+/t45-,46-/m1/s1
InChIKeyWZGVLTCUKBJJMW-VDMGAKNHSA-N
XLogP12.35
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.08
LogP ≤ 512.35
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

(8Z)-(+)-1,8-Heptadecadiene-4,6-diyne-3,10-diol
CID 6438621
Petrosiol A
CID 71545416
Triangulyne A
CID 5469810
Dendroarboreol B
CID 5469788
Virol C
CID 11108150
Pellynol D
CID 10553995
Pellynol C
CID 10696478
(-)-Pellynol A
CID 11799453
(-)-Duryne F
CID 53355024
Petrosiol C
CID 71545564
Petrosiol D
CID 71545565
Triangulyne B
CID 5469811

Frequently Asked Questions

What is the IUPAC name of (3S,14S,21E,27E,43Z)-hexatetraconta-21,27,43-trien-1,12,15,45-tetrayne-3,14-diol?
The IUPAC name of (3S,14S,21E,27E,43Z)-hexatetraconta-21,27,43-trien-1,12,15,45-tetrayne-3,14-diol (CID 44559096) is (3S,14S,21E,27E,43Z)-hexatetraconta-21,27,43-trien-1,12,15,45-tetrayne-3,14-diol.
What is the SMILES notation for (3S,14S,21E,27E,43Z)-hexatetraconta-21,27,43-trien-1,12,15,45-tetrayne-3,14-diol?
The canonical SMILES for (3S,14S,21E,27E,43Z)-hexatetraconta-21,27,43-trien-1,12,15,45-tetrayne-3,14-diol is C#C/C=C\CCCCCCCCCCCCCC/C=C/CCCC/C=C/CCCCC#C[C@@H](O)C#CCCCCCCCC[C@H](O)C#C.
What is the InChIKey of (3S,14S,21E,27E,43Z)-hexatetraconta-21,27,43-trien-1,12,15,45-tetrayne-3,14-diol?
The InChIKey is WZGVLTCUKBJJMW-VDMGAKNHSA-N. The full InChI is InChI=1S/C46H72O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-34-37-40-43-46(48)44-41-38-35-32-31-33-36-39-42-45(47)4-2/h1-2,5-6,21-22,27-28,45-48H,7-20,23-26,29-39,42H2/b6-5-,22-21+,28-27+/t45-,46-/m1/s1.
What are the key properties of (3S,14S,21E,27E,43Z)-hexatetraconta-21,27,43-trien-1,12,15,45-tetrayne-3,14-diol?
(3S,14S,21E,27E,43Z)-hexatetraconta-21,27,43-trien-1,12,15,45-tetrayne-3,14-diol has a molecular weight of 657.08 g/mol, XLogP of 12.35, 32 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,14S,21E,27E,43Z)-hexatetraconta-21,27,43-trien-1,12,15,45-tetrayne-3,14-diol is sourced from PubChem (CID 44559096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).