[3-hydroxy-2-(3-hydroxyhexadecanoylamino)henicosyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate

C43H86NO12P — CID 165304809

About [3-hydroxy-2-(3-hydroxyhexadecanoylamino)henicosyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate

[3-hydroxy-2-(3-hydroxyhexadecanoylamino)henicosyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate (PubChem CID 165304809) has the molecular formula C43H86NO12P and a molecular weight of 840.13 g/mol. Its IUPAC name is [3-hydroxy-2-(3-hydroxyhexadecanoylamino)henicosyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate.

Molecular Properties

• Compound Name: [3-hydroxy-2-(3-hydroxyhexadecanoylamino)henicosyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate
• PubChem CID: 165304809
• Molecular Formula: C43H86NO12P
• Molecular Weight: 840.13 g/mol
• Exact Mass: 839.59
• IUPAC Name: [3-hydroxy-2-(3-hydroxyhexadecanoylamino)henicosyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCCCCC(O)C(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)NC(=O)CC(O)CCCCCCCCCCCCC
• InChI: InChI=1S/C43H86NO12P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-31-36(46)35(33-55-57(53,54)56-43-41(51)39(49)38(48)40(50)42(43)52)44-37(47)32-34(45)30-28-26-24-22-20-14-12-10-8-6-4-2/h34-36,38-43,45-46,48-52H,3-33H2,1-2H3,(H,44,47)(H,53,54)
• InChIKey: USKFAGSDBOZFAV-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 226.47 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 38
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	840.13
LogP ≤ 5	7.26
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': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-(3-hydroxyhexadecanoylamino)henicosyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate?

The IUPAC name of [3-hydroxy-2-(3-hydroxyhexadecanoylamino)henicosyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate (CID 165304809) is [3-hydroxy-2-(3-hydroxyhexadecanoylamino)henicosyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate.

What is the SMILES notation for [3-hydroxy-2-(3-hydroxyhexadecanoylamino)henicosyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate?

The canonical SMILES for [3-hydroxy-2-(3-hydroxyhexadecanoylamino)henicosyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate is CCCCCCCCCCCCCCCCCCC(O)C(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)NC(=O)CC(O)CCCCCCCCCCCCC.

What is the InChIKey of [3-hydroxy-2-(3-hydroxyhexadecanoylamino)henicosyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate?

The InChIKey is USKFAGSDBOZFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H86NO12P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-31-36(46)35(33-55-57(53,54)56-43-41(51)39(49)38(48)40(50)42(43)52)44-37(47)32-34(45)30-28-26-24-22-20-14-12-10-8-6-4-2/h34-36,38-43,45-46,48-52H,3-33H2,1-2H3,(H,44,47)(H,53,54).

What are the key properties of [3-hydroxy-2-(3-hydroxyhexadecanoylamino)henicosyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate?

[3-hydroxy-2-(3-hydroxyhexadecanoylamino)henicosyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate has a molecular weight of 840.13 g/mol, XLogP of 7.26, 38 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-hydroxy-2-(3-hydroxyhexadecanoylamino)henicosyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate is sourced from PubChem (CID 165304809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).