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

C40H80NO12P — CID 70699102

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

[(2S,3R)-3-hydroxy-2-(2-hydroxyhexadecanoylamino)octadecyl] [(5R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate (PubChem CID 70699102) has the molecular formula C40H80NO12P and a molecular weight of 798.05 g/mol. Its IUPAC name is [(2S,3R)-3-hydroxy-2-(2-hydroxyhexadecanoylamino)octadecyl] [(5R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2S,3R)-3-hydroxy-2-(2-hydroxyhexadecanoylamino)octadecyl] [(5R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
• PubChem CID: 70699102
• Molecular Formula: C40H80NO12P
• Molecular Weight: 798.05 g/mol
• Exact Mass: 797.54
• IUPAC Name: [(2S,3R)-3-hydroxy-2-(2-hydroxyhexadecanoylamino)octadecyl] [(5R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)(O)OC1C(O)C(O)C(O)[C@@H](O)C1O)NC(=O)C(O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C40H80NO12P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-32(42)31(30-52-54(50,51)53-39-37(47)35(45)34(44)36(46)38(39)48)41-40(49)33(43)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h31-39,42-48H,3-30H2,1-2H3,(H,41,49)(H,50,51)/t31-,32+,33?,34?,35+,36?,37?,38?,39?/m0/s1
• InChIKey: SKYUXNHNWBKJCL-HMGIUFSDSA-N
• XLogP: 6.09
• TPSA: 226.47 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 35
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	798.05
LogP ≤ 5	6.09
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 [(2S,3R)-3-hydroxy-2-(2-hydroxyhexadecanoylamino)octadecyl] [(5R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate?

The IUPAC name of [(2S,3R)-3-hydroxy-2-(2-hydroxyhexadecanoylamino)octadecyl] [(5R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate (CID 70699102) is [(2S,3R)-3-hydroxy-2-(2-hydroxyhexadecanoylamino)octadecyl] [(5R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate.

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

The canonical SMILES for [(2S,3R)-3-hydroxy-2-(2-hydroxyhexadecanoylamino)octadecyl] [(5R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate is CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)(O)OC1C(O)C(O)C(O)[C@@H](O)C1O)NC(=O)C(O)CCCCCCCCCCCCCC.

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

The InChIKey is SKYUXNHNWBKJCL-HMGIUFSDSA-N. The full InChI is InChI=1S/C40H80NO12P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-32(42)31(30-52-54(50,51)53-39-37(47)35(45)34(44)36(46)38(39)48)41-40(49)33(43)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h31-39,42-48H,3-30H2,1-2H3,(H,41,49)(H,50,51)/t31-,32+,33?,34?,35+,36?,37?,38?,39?/m0/s1.

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

[(2S,3R)-3-hydroxy-2-(2-hydroxyhexadecanoylamino)octadecyl] [(5R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate has a molecular weight of 798.05 g/mol, XLogP of 6.09, 35 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-3-hydroxy-2-(2-hydroxyhexadecanoylamino)octadecyl] [(5R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate is sourced from PubChem (CID 70699102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).