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

C47H92NO12P — CID 165190209

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

[3-hydroxy-2-[[(Z)-3-hydroxynonadec-9-enoyl]amino]docosyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate (PubChem CID 165190209) has the molecular formula C47H92NO12P and a molecular weight of 894.22 g/mol. Its IUPAC name is [3-hydroxy-2-[[(Z)-3-hydroxynonadec-9-enoyl]amino]docosyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate.

Molecular Properties

• Compound Name: [3-hydroxy-2-[[(Z)-3-hydroxynonadec-9-enoyl]amino]docosyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate
• PubChem CID: 165190209
• Molecular Formula: C47H92NO12P
• Molecular Weight: 894.22 g/mol
• Exact Mass: 893.64
• IUPAC Name: [3-hydroxy-2-[[(Z)-3-hydroxynonadec-9-enoyl]amino]docosyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate
• SMILES: CCCCCCCCC/C=C\CCCCCC(O)CC(=O)NC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C47H92NO12P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-40(50)39(37-59-61(57,58)60-47-45(55)43(53)42(52)44(54)46(47)56)48-41(51)36-38(49)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h22,24,38-40,42-47,49-50,52-56H,3-21,23,25-37H2,1-2H3,(H,48,51)(H,57,58)/b24-22-
• InChIKey: BLRLRJLHOGVLON-GYHWCHFESA-N
• XLogP: 8.59
• TPSA: 226.47 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 41
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	894.22
LogP ≤ 5	8.59
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-hydroxynonadec-9-enoyl]amino]docosyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate?

The IUPAC name of [3-hydroxy-2-[[(Z)-3-hydroxynonadec-9-enoyl]amino]docosyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate (CID 165190209) is [3-hydroxy-2-[[(Z)-3-hydroxynonadec-9-enoyl]amino]docosyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate.

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

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

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

The InChIKey is BLRLRJLHOGVLON-GYHWCHFESA-N. The full InChI is InChI=1S/C47H92NO12P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-40(50)39(37-59-61(57,58)60-47-45(55)43(53)42(52)44(54)46(47)56)48-41(51)36-38(49)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h22,24,38-40,42-47,49-50,52-56H,3-21,23,25-37H2,1-2H3,(H,48,51)(H,57,58)/b24-22-.

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

[3-hydroxy-2-[[(Z)-3-hydroxynonadec-9-enoyl]amino]docosyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate has a molecular weight of 894.22 g/mol, XLogP of 8.59, 41 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-hydroxynonadec-9-enoyl]amino]docosyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate is sourced from PubChem (CID 165190209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).