[3-hydroxy-2-[[(Z)-3-hydroxytetradec-9-enoyl]amino]pentadecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate

C35H68NO12P — CID 165215906

About [3-hydroxy-2-[[(Z)-3-hydroxytetradec-9-enoyl]amino]pentadecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate

[3-hydroxy-2-[[(Z)-3-hydroxytetradec-9-enoyl]amino]pentadecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate (PubChem CID 165215906) has the molecular formula C35H68NO12P and a molecular weight of 725.90 g/mol. Its IUPAC name is [3-hydroxy-2-[[(Z)-3-hydroxytetradec-9-enoyl]amino]pentadecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate.

Molecular Properties

• Compound Name: [3-hydroxy-2-[[(Z)-3-hydroxytetradec-9-enoyl]amino]pentadecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate
• PubChem CID: 165215906
• Molecular Formula: C35H68NO12P
• Molecular Weight: 725.90 g/mol
• Exact Mass: 725.45
• IUPAC Name: [3-hydroxy-2-[[(Z)-3-hydroxytetradec-9-enoyl]amino]pentadecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate
• SMILES: CCCC/C=C\CCCCCC(O)CC(=O)NC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)C(O)CCCCCCCCCCCC
• InChI: InChI=1S/C35H68NO12P/c1-3-5-7-9-11-13-15-17-19-21-23-28(38)27(36-29(39)24-26(37)22-20-18-16-14-12-10-8-6-4-2)25-47-49(45,46)48-35-33(43)31(41)30(40)32(42)34(35)44/h10,12,26-28,30-35,37-38,40-44H,3-9,11,13-25H2,1-2H3,(H,36,39)(H,45,46)/b12-10-
• InChIKey: GKKXGYDTCTWUKA-BENRWUELSA-N
• XLogP: 3.91
• TPSA: 226.47 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 29
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	725.90
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-[[(Z)-3-hydroxytetradec-9-enoyl]amino]pentadecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate?

The IUPAC name of [3-hydroxy-2-[[(Z)-3-hydroxytetradec-9-enoyl]amino]pentadecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate (CID 165215906) is [3-hydroxy-2-[[(Z)-3-hydroxytetradec-9-enoyl]amino]pentadecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate.

What is the SMILES notation for [3-hydroxy-2-[[(Z)-3-hydroxytetradec-9-enoyl]amino]pentadecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate?

The canonical SMILES for [3-hydroxy-2-[[(Z)-3-hydroxytetradec-9-enoyl]amino]pentadecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate is CCCC/C=C\CCCCCC(O)CC(=O)NC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)C(O)CCCCCCCCCCCC.

What is the InChIKey of [3-hydroxy-2-[[(Z)-3-hydroxytetradec-9-enoyl]amino]pentadecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate?

The InChIKey is GKKXGYDTCTWUKA-BENRWUELSA-N. The full InChI is InChI=1S/C35H68NO12P/c1-3-5-7-9-11-13-15-17-19-21-23-28(38)27(36-29(39)24-26(37)22-20-18-16-14-12-10-8-6-4-2)25-47-49(45,46)48-35-33(43)31(41)30(40)32(42)34(35)44/h10,12,26-28,30-35,37-38,40-44H,3-9,11,13-25H2,1-2H3,(H,36,39)(H,45,46)/b12-10-.

What are the key properties of [3-hydroxy-2-[[(Z)-3-hydroxytetradec-9-enoyl]amino]pentadecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate?

[3-hydroxy-2-[[(Z)-3-hydroxytetradec-9-enoyl]amino]pentadecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate has a molecular weight of 725.90 g/mol, XLogP of 3.91, 29 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-hydroxy-2-[[(Z)-3-hydroxytetradec-9-enoyl]amino]pentadecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate is sourced from PubChem (CID 165215906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).