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

C37H72NO12P — CID 165306699

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

[3-hydroxy-2-[[(Z)-3-hydroxytetradec-9-enoyl]amino]heptadecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate (PubChem CID 165306699) has the molecular formula C37H72NO12P and a molecular weight of 753.95 g/mol. Its IUPAC name is [3-hydroxy-2-[[(Z)-3-hydroxytetradec-9-enoyl]amino]heptadecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate.

Molecular Properties

• Compound Name: [3-hydroxy-2-[[(Z)-3-hydroxytetradec-9-enoyl]amino]heptadecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate
• PubChem CID: 165306699
• Molecular Formula: C37H72NO12P
• Molecular Weight: 753.95 g/mol
• Exact Mass: 753.48
• IUPAC Name: [3-hydroxy-2-[[(Z)-3-hydroxytetradec-9-enoyl]amino]heptadecyl] (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)CCCCCCCCCCCCCC
• InChI: InChI=1S/C37H72NO12P/c1-3-5-7-9-11-13-14-15-17-19-21-23-25-30(40)29(38-31(41)26-28(39)24-22-20-18-16-12-10-8-6-4-2)27-49-51(47,48)50-37-35(45)33(43)32(42)34(44)36(37)46/h10,12,28-30,32-37,39-40,42-46H,3-9,11,13-27H2,1-2H3,(H,38,41)(H,47,48)/b12-10-
• InChIKey: UZYMNMOTFMESIN-BENRWUELSA-N
• XLogP: 4.69
• TPSA: 226.47 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 31
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	753.95
LogP ≤ 5	4.69
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]heptadecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate?

The IUPAC name of [3-hydroxy-2-[[(Z)-3-hydroxytetradec-9-enoyl]amino]heptadecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate (CID 165306699) is [3-hydroxy-2-[[(Z)-3-hydroxytetradec-9-enoyl]amino]heptadecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate.

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

The canonical SMILES for [3-hydroxy-2-[[(Z)-3-hydroxytetradec-9-enoyl]amino]heptadecyl] (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)CCCCCCCCCCCCCC.

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

The InChIKey is UZYMNMOTFMESIN-BENRWUELSA-N. The full InChI is InChI=1S/C37H72NO12P/c1-3-5-7-9-11-13-14-15-17-19-21-23-25-30(40)29(38-31(41)26-28(39)24-22-20-18-16-12-10-8-6-4-2)27-49-51(47,48)50-37-35(45)33(43)32(42)34(44)36(37)46/h10,12,28-30,32-37,39-40,42-46H,3-9,11,13-27H2,1-2H3,(H,38,41)(H,47,48)/b12-10-.

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

[3-hydroxy-2-[[(Z)-3-hydroxytetradec-9-enoyl]amino]heptadecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate has a molecular weight of 753.95 g/mol, XLogP of 4.69, 31 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]heptadecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate is sourced from PubChem (CID 165306699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).