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

C46H90NO12P — CID 165216349

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

[3-hydroxy-2-[[(Z)-3-hydroxyhenicos-9-enoyl]amino]nonadecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate (PubChem CID 165216349) has the molecular formula C46H90NO12P and a molecular weight of 880.19 g/mol. Its IUPAC name is [3-hydroxy-2-[[(Z)-3-hydroxyhenicos-9-enoyl]amino]nonadecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate.

Molecular Properties

• Compound Name: [3-hydroxy-2-[[(Z)-3-hydroxyhenicos-9-enoyl]amino]nonadecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate
• PubChem CID: 165216349
• Molecular Formula: C46H90NO12P
• Molecular Weight: 880.19 g/mol
• Exact Mass: 879.62
• IUPAC Name: [3-hydroxy-2-[[(Z)-3-hydroxyhenicos-9-enoyl]amino]nonadecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate
• SMILES: CCCCCCCCCCC/C=C\CCCCCC(O)CC(=O)NC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C46H90NO12P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-37(48)35-40(50)47-38(36-58-60(56,57)59-46-44(54)42(52)41(51)43(53)45(46)55)39(49)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h21,23,37-39,41-46,48-49,51-55H,3-20,22,24-36H2,1-2H3,(H,47,50)(H,56,57)/b23-21-
• InChIKey: GMDYPDPGNGMUPS-LNVKXUELSA-N
• XLogP: 8.20
• TPSA: 226.47 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 40
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	880.19
LogP ≤ 5	8.20
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-hydroxyhenicos-9-enoyl]amino]nonadecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate?

The IUPAC name of [3-hydroxy-2-[[(Z)-3-hydroxyhenicos-9-enoyl]amino]nonadecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate (CID 165216349) is [3-hydroxy-2-[[(Z)-3-hydroxyhenicos-9-enoyl]amino]nonadecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate.

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

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

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

The InChIKey is GMDYPDPGNGMUPS-LNVKXUELSA-N. The full InChI is InChI=1S/C46H90NO12P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-37(48)35-40(50)47-38(36-58-60(56,57)59-46-44(54)42(52)41(51)43(53)45(46)55)39(49)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h21,23,37-39,41-46,48-49,51-55H,3-20,22,24-36H2,1-2H3,(H,47,50)(H,56,57)/b23-21-.

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

[3-hydroxy-2-[[(Z)-3-hydroxyhenicos-9-enoyl]amino]nonadecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate has a molecular weight of 880.19 g/mol, XLogP of 8.20, 40 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-hydroxyhenicos-9-enoyl]amino]nonadecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate is sourced from PubChem (CID 165216349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).