[3-hydroxy-2-(3-hydroxyheptadecanoylamino)pentacosyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate

C48H96NO12P — CID 165286510

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

[3-hydroxy-2-(3-hydroxyheptadecanoylamino)pentacosyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate (PubChem CID 165286510) has the molecular formula C48H96NO12P and a molecular weight of 910.26 g/mol. Its IUPAC name is [3-hydroxy-2-(3-hydroxyheptadecanoylamino)pentacosyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate.

Molecular Properties

• Compound Name: [3-hydroxy-2-(3-hydroxyheptadecanoylamino)pentacosyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate
• PubChem CID: 165286510
• Molecular Formula: C48H96NO12P
• Molecular Weight: 910.26 g/mol
• Exact Mass: 909.67
• IUPAC Name: [3-hydroxy-2-(3-hydroxyheptadecanoylamino)pentacosyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCCCCCCCCC(O)C(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)NC(=O)CC(O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C48H96NO12P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-41(51)40(38-60-62(58,59)61-48-46(56)44(54)43(53)45(55)47(48)57)49-42(52)37-39(50)35-33-31-29-27-25-16-14-12-10-8-6-4-2/h39-41,43-48,50-51,53-57H,3-38H2,1-2H3,(H,49,52)(H,58,59)
• InChIKey: REKPUAVVBVLWCY-UHFFFAOYSA-N
• XLogP: 9.21
• TPSA: 226.47 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 43
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	910.26
LogP ≤ 5	9.21
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-hydroxyheptadecanoylamino)pentacosyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate?

The IUPAC name of [3-hydroxy-2-(3-hydroxyheptadecanoylamino)pentacosyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate (CID 165286510) is [3-hydroxy-2-(3-hydroxyheptadecanoylamino)pentacosyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate.

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

The canonical SMILES for [3-hydroxy-2-(3-hydroxyheptadecanoylamino)pentacosyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate is CCCCCCCCCCCCCCCCCCCCCCC(O)C(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)NC(=O)CC(O)CCCCCCCCCCCCCC.

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

The InChIKey is REKPUAVVBVLWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H96NO12P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-41(51)40(38-60-62(58,59)61-48-46(56)44(54)43(53)45(55)47(48)57)49-42(52)37-39(50)35-33-31-29-27-25-16-14-12-10-8-6-4-2/h39-41,43-48,50-51,53-57H,3-38H2,1-2H3,(H,49,52)(H,58,59).

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

[3-hydroxy-2-(3-hydroxyheptadecanoylamino)pentacosyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate has a molecular weight of 910.26 g/mol, XLogP of 9.21, 43 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-hydroxy-2-(3-hydroxyheptadecanoylamino)pentacosyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate is sourced from PubChem (CID 165286510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).