(4Z,7Z,10Z)-1-[[(4Z,7Z,10Z)-2-hydroxytrideca-4,7,10-trienyl]-(2-sulfanylethyl)amino]trideca-4,7,10-trien-2-ol

C28H47NO2S — CID 177089833

About (4Z,7Z,10Z)-1-[[(4Z,7Z,10Z)-2-hydroxytrideca-4,7,10-trienyl]-(2-sulfanylethyl)amino]trideca-4,7,10-trien-2-ol

(4Z,7Z,10Z)-1-[[(4Z,7Z,10Z)-2-hydroxytrideca-4,7,10-trienyl]-(2-sulfanylethyl)amino]trideca-4,7,10-trien-2-ol (PubChem CID 177089833) has the molecular formula C28H47NO2S and a molecular weight of 461.76 g/mol. Its IUPAC name is (4Z,7Z,10Z)-1-[[(4Z,7Z,10Z)-2-hydroxytrideca-4,7,10-trienyl]-(2-sulfanylethyl)amino]trideca-4,7,10-trien-2-ol.

Molecular Properties

• Compound Name: (4Z,7Z,10Z)-1-[[(4Z,7Z,10Z)-2-hydroxytrideca-4,7,10-trienyl]-(2-sulfanylethyl)amino]trideca-4,7,10-trien-2-ol
• PubChem CID: 177089833
• Molecular Formula: C28H47NO2S
• Molecular Weight: 461.76 g/mol
• Exact Mass: 461.33
• IUPAC Name: (4Z,7Z,10Z)-1-[[(4Z,7Z,10Z)-2-hydroxytrideca-4,7,10-trienyl]-(2-sulfanylethyl)amino]trideca-4,7,10-trien-2-ol
• SMILES: CC/C=C\C/C=C\C/C=C\CC(O)CN(CCS)CC(O)C/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C28H47NO2S/c1-3-5-7-9-11-13-15-17-19-21-27(30)25-29(23-24-32)26-28(31)22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,27-28,30-32H,3-4,9-10,15-16,21-26H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-
• InChIKey: QDXWRCCEVMOHNA-YTWBPVBXSA-N
• XLogP: 6.44
• TPSA: 43.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 20
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.76
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z,7Z,10Z)-1-[[(4Z,7Z,10Z)-2-hydroxytrideca-4,7,10-trienyl]-(2-sulfanylethyl)amino]trideca-4,7,10-trien-2-ol?

The IUPAC name of (4Z,7Z,10Z)-1-[[(4Z,7Z,10Z)-2-hydroxytrideca-4,7,10-trienyl]-(2-sulfanylethyl)amino]trideca-4,7,10-trien-2-ol (CID 177089833) is (4Z,7Z,10Z)-1-[[(4Z,7Z,10Z)-2-hydroxytrideca-4,7,10-trienyl]-(2-sulfanylethyl)amino]trideca-4,7,10-trien-2-ol.

What is the SMILES notation for (4Z,7Z,10Z)-1-[[(4Z,7Z,10Z)-2-hydroxytrideca-4,7,10-trienyl]-(2-sulfanylethyl)amino]trideca-4,7,10-trien-2-ol?

The canonical SMILES for (4Z,7Z,10Z)-1-[[(4Z,7Z,10Z)-2-hydroxytrideca-4,7,10-trienyl]-(2-sulfanylethyl)amino]trideca-4,7,10-trien-2-ol is CC/C=C\C/C=C\C/C=C\CC(O)CN(CCS)CC(O)C/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of (4Z,7Z,10Z)-1-[[(4Z,7Z,10Z)-2-hydroxytrideca-4,7,10-trienyl]-(2-sulfanylethyl)amino]trideca-4,7,10-trien-2-ol?

The InChIKey is QDXWRCCEVMOHNA-YTWBPVBXSA-N. The full InChI is InChI=1S/C28H47NO2S/c1-3-5-7-9-11-13-15-17-19-21-27(30)25-29(23-24-32)26-28(31)22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,27-28,30-32H,3-4,9-10,15-16,21-26H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-.

What are the key properties of (4Z,7Z,10Z)-1-[[(4Z,7Z,10Z)-2-hydroxytrideca-4,7,10-trienyl]-(2-sulfanylethyl)amino]trideca-4,7,10-trien-2-ol?

(4Z,7Z,10Z)-1-[[(4Z,7Z,10Z)-2-hydroxytrideca-4,7,10-trienyl]-(2-sulfanylethyl)amino]trideca-4,7,10-trien-2-ol has a molecular weight of 461.76 g/mol, XLogP of 6.44, 20 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z,7Z,10Z)-1-[[(4Z,7Z,10Z)-2-hydroxytrideca-4,7,10-trienyl]-(2-sulfanylethyl)amino]trideca-4,7,10-trien-2-ol is sourced from PubChem (CID 177089833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).