(3S,4E,12Z,20S,23E,27Z,42Z)-hexatetraconta-4,12,23,27,42-pentaen-1,18,21,45-tetrayne-3,20-diol

C46H68O2 — CID 162954731

About (3S,4E,12Z,20S,23E,27Z,42Z)-hexatetraconta-4,12,23,27,42-pentaen-1,18,21,45-tetrayne-3,20-diol

(3S,4E,12Z,20S,23E,27Z,42Z)-hexatetraconta-4,12,23,27,42-pentaen-1,18,21,45-tetrayne-3,20-diol (PubChem CID 162954731) has the molecular formula C46H68O2 and a molecular weight of 653.05 g/mol. Its IUPAC name is (3S,4E,12Z,20S,23E,27Z,42Z)-hexatetraconta-4,12,23,27,42-pentaen-1,18,21,45-tetrayne-3,20-diol.

Molecular Properties

• Compound Name: (3S,4E,12Z,20S,23E,27Z,42Z)-hexatetraconta-4,12,23,27,42-pentaen-1,18,21,45-tetrayne-3,20-diol
• PubChem CID: 162954731
• Molecular Formula: C46H68O2
• Molecular Weight: 653.05 g/mol
• Exact Mass: 652.52
• IUPAC Name: (3S,4E,12Z,20S,23E,27Z,42Z)-hexatetraconta-4,12,23,27,42-pentaen-1,18,21,45-tetrayne-3,20-diol
• SMILES: C#CC/C=C\CCCCCCCCCCCCC/C=C\CC/C=C/C#C[C@@H](O)C#CCCCC/C=C\CCCCCC/C=C/[C@H](O)C#C
• InChI: InChI=1S/C46H68O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-31-34-37-40-43-46(48)44-41-38-35-32-29-26-23-22-24-27-30-33-36-39-42-45(47)4-2/h1-2,6-7,21,23,25-26,34,37,39,42,45-48H,5,8-20,22,24,27-33,35-36,38H2/b7-6-,25-21-,26-23-,37-34+,42-39+/t45-,46-/m1/s1
• InChIKey: CATYZHATIYNLHS-ICGWEFNNSA-N
• XLogP: 11.90
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 30
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.05
LogP ≤ 5	11.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

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'}

Frequently Asked Questions

What is the IUPAC name of (3S,4E,12Z,20S,23E,27Z,42Z)-hexatetraconta-4,12,23,27,42-pentaen-1,18,21,45-tetrayne-3,20-diol?

The IUPAC name of (3S,4E,12Z,20S,23E,27Z,42Z)-hexatetraconta-4,12,23,27,42-pentaen-1,18,21,45-tetrayne-3,20-diol (CID 162954731) is (3S,4E,12Z,20S,23E,27Z,42Z)-hexatetraconta-4,12,23,27,42-pentaen-1,18,21,45-tetrayne-3,20-diol.

What is the SMILES notation for (3S,4E,12Z,20S,23E,27Z,42Z)-hexatetraconta-4,12,23,27,42-pentaen-1,18,21,45-tetrayne-3,20-diol?

The canonical SMILES for (3S,4E,12Z,20S,23E,27Z,42Z)-hexatetraconta-4,12,23,27,42-pentaen-1,18,21,45-tetrayne-3,20-diol is C#CC/C=C\CCCCCCCCCCCCC/C=C\CC/C=C/C#C[C@@H](O)C#CCCCC/C=C\CCCCCC/C=C/[C@H](O)C#C.

What is the InChIKey of (3S,4E,12Z,20S,23E,27Z,42Z)-hexatetraconta-4,12,23,27,42-pentaen-1,18,21,45-tetrayne-3,20-diol?

The InChIKey is CATYZHATIYNLHS-ICGWEFNNSA-N. The full InChI is InChI=1S/C46H68O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-31-34-37-40-43-46(48)44-41-38-35-32-29-26-23-22-24-27-30-33-36-39-42-45(47)4-2/h1-2,6-7,21,23,25-26,34,37,39,42,45-48H,5,8-20,22,24,27-33,35-36,38H2/b7-6-,25-21-,26-23-,37-34+,42-39+/t45-,46-/m1/s1.

What are the key properties of (3S,4E,12Z,20S,23E,27Z,42Z)-hexatetraconta-4,12,23,27,42-pentaen-1,18,21,45-tetrayne-3,20-diol?

(3S,4E,12Z,20S,23E,27Z,42Z)-hexatetraconta-4,12,23,27,42-pentaen-1,18,21,45-tetrayne-3,20-diol has a molecular weight of 653.05 g/mol, XLogP of 11.90, 30 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4E,12Z,20S,23E,27Z,42Z)-hexatetraconta-4,12,23,27,42-pentaen-1,18,21,45-tetrayne-3,20-diol is sourced from PubChem (CID 162954731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).