[(2S,3R)-3-hydroxy-2-(2-hydroxyicosanoylamino)octadecyl] [(1S,5R)-2,3,4,5-tetrahydroxy-6-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate

C50H98NO17P — CID 70699128

About [(2S,3R)-3-hydroxy-2-(2-hydroxyicosanoylamino)octadecyl] [(1S,5R)-2,3,4,5-tetrahydroxy-6-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate

[(2S,3R)-3-hydroxy-2-(2-hydroxyicosanoylamino)octadecyl] [(1S,5R)-2,3,4,5-tetrahydroxy-6-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate (PubChem CID 70699128) has the molecular formula C50H98NO17P and a molecular weight of 1016.30 g/mol. Its IUPAC name is [(2S,3R)-3-hydroxy-2-(2-hydroxyicosanoylamino)octadecyl] [(1S,5R)-2,3,4,5-tetrahydroxy-6-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2S,3R)-3-hydroxy-2-(2-hydroxyicosanoylamino)octadecyl] [(1S,5R)-2,3,4,5-tetrahydroxy-6-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate
• PubChem CID: 70699128
• Molecular Formula: C50H98NO17P
• Molecular Weight: 1016.30 g/mol
• Exact Mass: 1015.66
• IUPAC Name: [(2S,3R)-3-hydroxy-2-(2-hydroxyicosanoylamino)octadecyl] [(1S,5R)-2,3,4,5-tetrahydroxy-6-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](O)C1O[C@H]1O[C@H](CO)[C@@H](O)C(O)C1O)[C@H](O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C50H98NO17P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-38(54)49(62)51-36(37(53)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2)35-65-69(63,64)68-48-45(60)43(58)42(57)44(59)47(48)67-50-46(61)41(56)40(55)39(34-52)66-50/h36-48,50,52-61H,3-35H2,1-2H3,(H,51,62)(H,63,64)/t36-,37+,38?,39+,40+,41?,42?,43?,44+,45?,46?,47?,48-,50+/m0/s1
• InChIKey: UEDPVVJNXLZJFV-YDLRZHNISA-N
• XLogP: 5.47
• TPSA: 305.62 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 16
• Rotatable Bonds: 42
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1016.30
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	16

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-hydroxyicosanoylamino)octadecyl] [(1S,5R)-2,3,4,5-tetrahydroxy-6-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate?

The IUPAC name of [(2S,3R)-3-hydroxy-2-(2-hydroxyicosanoylamino)octadecyl] [(1S,5R)-2,3,4,5-tetrahydroxy-6-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate (CID 70699128) is [(2S,3R)-3-hydroxy-2-(2-hydroxyicosanoylamino)octadecyl] [(1S,5R)-2,3,4,5-tetrahydroxy-6-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate.

What is the SMILES notation for [(2S,3R)-3-hydroxy-2-(2-hydroxyicosanoylamino)octadecyl] [(1S,5R)-2,3,4,5-tetrahydroxy-6-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate?

The canonical SMILES for [(2S,3R)-3-hydroxy-2-(2-hydroxyicosanoylamino)octadecyl] [(1S,5R)-2,3,4,5-tetrahydroxy-6-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](O)C1O[C@H]1O[C@H](CO)[C@@H](O)C(O)C1O)[C@H](O)CCCCCCCCCCCCCCC.

What is the InChIKey of [(2S,3R)-3-hydroxy-2-(2-hydroxyicosanoylamino)octadecyl] [(1S,5R)-2,3,4,5-tetrahydroxy-6-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate?

The InChIKey is UEDPVVJNXLZJFV-YDLRZHNISA-N. The full InChI is InChI=1S/C50H98NO17P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-38(54)49(62)51-36(37(53)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2)35-65-69(63,64)68-48-45(60)43(58)42(57)44(59)47(48)67-50-46(61)41(56)40(55)39(34-52)66-50/h36-48,50,52-61H,3-35H2,1-2H3,(H,51,62)(H,63,64)/t36-,37+,38?,39+,40+,41?,42?,43?,44+,45?,46?,47?,48-,50+/m0/s1.

What are the key properties of [(2S,3R)-3-hydroxy-2-(2-hydroxyicosanoylamino)octadecyl] [(1S,5R)-2,3,4,5-tetrahydroxy-6-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate?

[(2S,3R)-3-hydroxy-2-(2-hydroxyicosanoylamino)octadecyl] [(1S,5R)-2,3,4,5-tetrahydroxy-6-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate has a molecular weight of 1016.30 g/mol, XLogP of 5.47, 42 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-3-hydroxy-2-(2-hydroxyicosanoylamino)octadecyl] [(1S,5R)-2,3,4,5-tetrahydroxy-6-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate is sourced from PubChem (CID 70699128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).