[(2S,3R)-3-hydroxy-2-(triacontanoylamino)octadecyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate

C54H108NO11P — CID 70789039

About [(2S,3R)-3-hydroxy-2-(triacontanoylamino)octadecyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate

[(2S,3R)-3-hydroxy-2-(triacontanoylamino)octadecyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate (PubChem CID 70789039) has the molecular formula C54H108NO11P and a molecular weight of 978.43 g/mol. Its IUPAC name is [(2S,3R)-3-hydroxy-2-(triacontanoylamino)octadecyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2S,3R)-3-hydroxy-2-(triacontanoylamino)octadecyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
• PubChem CID: 70789039
• Molecular Formula: C54H108NO11P
• Molecular Weight: 978.43 g/mol
• Exact Mass: 977.77
• IUPAC Name: [(2S,3R)-3-hydroxy-2-(triacontanoylamino)octadecyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C54H108NO11P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-48(57)55-46(47(56)43-41-39-37-35-33-31-16-14-12-10-8-6-4-2)45-65-67(63,64)66-54-52(61)50(59)49(58)51(60)53(54)62/h46-47,49-54,56,58-62H,3-45H2,1-2H3,(H,55,57)(H,63,64)/t46-,47+,49?,50-,51+,52+,53+,54?/m0/s1
• InChIKey: ZDSHRWXBRBAPCV-LPCSVKESSA-N
• XLogP: 12.58
• TPSA: 206.24 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 49
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	978.43
LogP ≤ 5	12.58
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

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 [(2S,3R)-3-hydroxy-2-(triacontanoylamino)octadecyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate?

The IUPAC name of [(2S,3R)-3-hydroxy-2-(triacontanoylamino)octadecyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate (CID 70789039) is [(2S,3R)-3-hydroxy-2-(triacontanoylamino)octadecyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate.

What is the SMILES notation for [(2S,3R)-3-hydroxy-2-(triacontanoylamino)octadecyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate?

The canonical SMILES for [(2S,3R)-3-hydroxy-2-(triacontanoylamino)octadecyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC.

What is the InChIKey of [(2S,3R)-3-hydroxy-2-(triacontanoylamino)octadecyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate?

The InChIKey is ZDSHRWXBRBAPCV-LPCSVKESSA-N. The full InChI is InChI=1S/C54H108NO11P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-48(57)55-46(47(56)43-41-39-37-35-33-31-16-14-12-10-8-6-4-2)45-65-67(63,64)66-54-52(61)50(59)49(58)51(60)53(54)62/h46-47,49-54,56,58-62H,3-45H2,1-2H3,(H,55,57)(H,63,64)/t46-,47+,49?,50-,51+,52+,53+,54?/m0/s1.

What are the key properties of [(2S,3R)-3-hydroxy-2-(triacontanoylamino)octadecyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate?

[(2S,3R)-3-hydroxy-2-(triacontanoylamino)octadecyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate has a molecular weight of 978.43 g/mol, XLogP of 12.58, 49 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-3-hydroxy-2-(triacontanoylamino)octadecyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate is sourced from PubChem (CID 70789039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).