[6-[2-[[3,4-dihydroxy-2-(tetracosanoylamino)octadecoxy]-hydroxyphosphoryl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate

C60H117NO25P2 — CID 46931196

About [6-[2-[[3,4-dihydroxy-2-(tetracosanoylamino)octadecoxy]-hydroxyphosphoryl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate

[6-[2-[[3,4-dihydroxy-2-(tetracosanoylamino)octadecoxy]-hydroxyphosphoryl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate (PubChem CID 46931196) has the molecular formula C60H117NO25P2 and a molecular weight of 1314.53 g/mol. Its IUPAC name is [6-[2-[[3,4-dihydroxy-2-(tetracosanoylamino)octadecoxy]-hydroxyphosphoryl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate.

Molecular Properties

• Compound Name: [6-[2-[[3,4-dihydroxy-2-(tetracosanoylamino)octadecoxy]-hydroxyphosphoryl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate
• PubChem CID: 46931196
• Molecular Formula: C60H117NO25P2
• Molecular Weight: 1314.53 g/mol
• Exact Mass: 1313.74
• IUPAC Name: [6-[2-[[3,4-dihydroxy-2-(tetracosanoylamino)octadecoxy]-hydroxyphosphoryl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1OC1OC(COP(=O)(O)OC2C(O)C(O)C(O)C(O)C2O)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C60H117NO25P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-43(63)61-40(44(64)41(62)36-34-32-30-28-26-16-14-12-10-8-6-4-2)38-81-87(77,78)86-59-55(75)51(71)50(70)54(74)58(59)84-60-56(76)46(66)45(65)42(83-60)39-82-88(79,80)85-57-52(72)48(68)47(67)49(69)53(57)73/h40-42,44-60,62,64-76H,3-39H2,1-2H3,(H,61,63)(H,77,78)(H,79,80)
• InChIKey: UGJKYEVDBCDQBN-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 442.30 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 23
• Rotatable Bonds: 50
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1314.53
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	23

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 [6-[2-[[3,4-dihydroxy-2-(tetracosanoylamino)octadecoxy]-hydroxyphosphoryl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate?

The IUPAC name of [6-[2-[[3,4-dihydroxy-2-(tetracosanoylamino)octadecoxy]-hydroxyphosphoryl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate (CID 46931196) is [6-[2-[[3,4-dihydroxy-2-(tetracosanoylamino)octadecoxy]-hydroxyphosphoryl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate.

What is the SMILES notation for [6-[2-[[3,4-dihydroxy-2-(tetracosanoylamino)octadecoxy]-hydroxyphosphoryl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate?

The canonical SMILES for [6-[2-[[3,4-dihydroxy-2-(tetracosanoylamino)octadecoxy]-hydroxyphosphoryl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate is CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1OC1OC(COP(=O)(O)OC2C(O)C(O)C(O)C(O)C2O)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCC.

What is the InChIKey of [6-[2-[[3,4-dihydroxy-2-(tetracosanoylamino)octadecoxy]-hydroxyphosphoryl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate?

The InChIKey is UGJKYEVDBCDQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H117NO25P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-43(63)61-40(44(64)41(62)36-34-32-30-28-26-16-14-12-10-8-6-4-2)38-81-87(77,78)86-59-55(75)51(71)50(70)54(74)58(59)84-60-56(76)46(66)45(65)42(83-60)39-82-88(79,80)85-57-52(72)48(68)47(67)49(69)53(57)73/h40-42,44-60,62,64-76H,3-39H2,1-2H3,(H,61,63)(H,77,78)(H,79,80).

What are the key properties of [6-[2-[[3,4-dihydroxy-2-(tetracosanoylamino)octadecoxy]-hydroxyphosphoryl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate?

[6-[2-[[3,4-dihydroxy-2-(tetracosanoylamino)octadecoxy]-hydroxyphosphoryl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate has a molecular weight of 1314.53 g/mol, XLogP of 4.36, 50 rotatable bonds, 17 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[2-[[3,4-dihydroxy-2-(tetracosanoylamino)octadecoxy]-hydroxyphosphoryl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate is sourced from PubChem (CID 46931196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).