(3R,4E,14R,20E,27Z,43Z)-hexatetraconta-4,20,27,43-tetraen-1,12,15,45-tetrayne-3,14,22-triol

C46H70O3 — CID 10556398

About (3R,4E,14R,20E,27Z,43Z)-hexatetraconta-4,20,27,43-tetraen-1,12,15,45-tetrayne-3,14,22-triol

(3R,4E,14R,20E,27Z,43Z)-hexatetraconta-4,20,27,43-tetraen-1,12,15,45-tetrayne-3,14,22-triol (PubChem CID 10556398) has the molecular formula C46H70O3 and a molecular weight of 671.06 g/mol. Its IUPAC name is (3R,4E,14R,20E,27Z,43Z)-hexatetraconta-4,20,27,43-tetraen-1,12,15,45-tetrayne-3,14,22-triol.

Molecular Properties

• Compound Name: (3R,4E,14R,20E,27Z,43Z)-hexatetraconta-4,20,27,43-tetraen-1,12,15,45-tetrayne-3,14,22-triol
• PubChem CID: 10556398
• Molecular Formula: C46H70O3
• Molecular Weight: 671.06 g/mol
• Exact Mass: 670.53
• IUPAC Name: (3R,4E,14R,20E,27Z,43Z)-hexatetraconta-4,20,27,43-tetraen-1,12,15,45-tetrayne-3,14,22-triol
• SMILES: C#C/C=C\CCCCCCCCCCCCCC/C=C\CCCCC(O)/C=C/CCCC#C[C@H](O)C#CCCCCCC/C=C/[C@@H](O)C#C
• InChI: InChI=1S/C46H70O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-30-35-40-45(48)42-37-32-28-33-38-43-46(49)41-36-31-27-24-23-25-29-34-39-44(47)4-2/h1-2,5-6,21-22,34,37,39,42,44-49H,7-20,23-33,35,40H2/b6-5-,22-21-,39-34+,42-37+/t44-,45?,46+/m0/s1
• InChIKey: KYOPDYZCISEEDJ-YFJJFFNOSA-N
• XLogP: 11.10
• TPSA: 60.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 31
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.06
LogP ≤ 5	11.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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 (3R,4E,14R,20E,27Z,43Z)-hexatetraconta-4,20,27,43-tetraen-1,12,15,45-tetrayne-3,14,22-triol?

The IUPAC name of (3R,4E,14R,20E,27Z,43Z)-hexatetraconta-4,20,27,43-tetraen-1,12,15,45-tetrayne-3,14,22-triol (CID 10556398) is (3R,4E,14R,20E,27Z,43Z)-hexatetraconta-4,20,27,43-tetraen-1,12,15,45-tetrayne-3,14,22-triol.

What is the SMILES notation for (3R,4E,14R,20E,27Z,43Z)-hexatetraconta-4,20,27,43-tetraen-1,12,15,45-tetrayne-3,14,22-triol?

The canonical SMILES for (3R,4E,14R,20E,27Z,43Z)-hexatetraconta-4,20,27,43-tetraen-1,12,15,45-tetrayne-3,14,22-triol is C#C/C=C\CCCCCCCCCCCCCC/C=C\CCCCC(O)/C=C/CCCC#C[C@H](O)C#CCCCCCC/C=C/[C@@H](O)C#C.

What is the InChIKey of (3R,4E,14R,20E,27Z,43Z)-hexatetraconta-4,20,27,43-tetraen-1,12,15,45-tetrayne-3,14,22-triol?

The InChIKey is KYOPDYZCISEEDJ-YFJJFFNOSA-N. The full InChI is InChI=1S/C46H70O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-30-35-40-45(48)42-37-32-28-33-38-43-46(49)41-36-31-27-24-23-25-29-34-39-44(47)4-2/h1-2,5-6,21-22,34,37,39,42,44-49H,7-20,23-33,35,40H2/b6-5-,22-21-,39-34+,42-37+/t44-,45?,46+/m0/s1.

What are the key properties of (3R,4E,14R,20E,27Z,43Z)-hexatetraconta-4,20,27,43-tetraen-1,12,15,45-tetrayne-3,14,22-triol?

(3R,4E,14R,20E,27Z,43Z)-hexatetraconta-4,20,27,43-tetraen-1,12,15,45-tetrayne-3,14,22-triol has a molecular weight of 671.06 g/mol, XLogP of 11.10, 31 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4E,14R,20E,27Z,43Z)-hexatetraconta-4,20,27,43-tetraen-1,12,15,45-tetrayne-3,14,22-triol is sourced from PubChem (CID 10556398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).