[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy(3,7,11-trimethyldodeca-6,10-dienoxy)phosphoryl] hydrogen phosphate

C31H56N2O17P2 — CID 3375150

About [3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy(3,7,11-trimethyldodeca-6,10-dienoxy)phosphoryl] hydrogen phosphate

[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy(3,7,11-trimethyldodeca-6,10-dienoxy)phosphoryl] hydrogen phosphate (PubChem CID 3375150) has the molecular formula C31H56N2O17P2 and a molecular weight of 790.73 g/mol. Its IUPAC name is [3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy(3,7,11-trimethyldodeca-6,10-dienoxy)phosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: [3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy(3,7,11-trimethyldodeca-6,10-dienoxy)phosphoryl] hydrogen phosphate
• PubChem CID: 3375150
• Molecular Formula: C31H56N2O17P2
• Molecular Weight: 790.73 g/mol
• Exact Mass: 790.31
• IUPAC Name: [3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy(3,7,11-trimethyldodeca-6,10-dienoxy)phosphoryl] hydrogen phosphate
• SMILES: CC(=O)NC1C(OC2C(CO)OC(OP(=O)(O)OP(=O)(O)OCCC(C)CCC=C(C)CCC=C(C)C)C(NC(C)=O)C2O)OC(CO)C(O)C1O
• InChI: InChI=1S/C31H56N2O17P2/c1-17(2)9-7-10-18(3)11-8-12-19(4)13-14-45-51(41,42)50-52(43,44)49-31-25(33-21(6)37)28(40)29(23(16-35)47-31)48-30-24(32-20(5)36)27(39)26(38)22(15-34)46-30/h9,11,19,22-31,34-35,38-40H,7-8,10,12-16H2,1-6H3,(H,32,36)(H,33,37)(H,41,42)(H,43,44)
• InChIKey: SNWADUUPDXLNKY-UHFFFAOYSA-N
• XLogP: 0.65
• TPSA: 289.33 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	790.73
LogP ≤ 5	0.65
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy(3,7,11-trimethyldodeca-6,10-dienoxy)phosphoryl] hydrogen phosphate?

The IUPAC name of [3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy(3,7,11-trimethyldodeca-6,10-dienoxy)phosphoryl] hydrogen phosphate (CID 3375150) is [3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy(3,7,11-trimethyldodeca-6,10-dienoxy)phosphoryl] hydrogen phosphate.

What is the SMILES notation for [3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy(3,7,11-trimethyldodeca-6,10-dienoxy)phosphoryl] hydrogen phosphate?

The canonical SMILES for [3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy(3,7,11-trimethyldodeca-6,10-dienoxy)phosphoryl] hydrogen phosphate is CC(=O)NC1C(OC2C(CO)OC(OP(=O)(O)OP(=O)(O)OCCC(C)CCC=C(C)CCC=C(C)C)C(NC(C)=O)C2O)OC(CO)C(O)C1O.

What is the InChIKey of [3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy(3,7,11-trimethyldodeca-6,10-dienoxy)phosphoryl] hydrogen phosphate?

The InChIKey is SNWADUUPDXLNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H56N2O17P2/c1-17(2)9-7-10-18(3)11-8-12-19(4)13-14-45-51(41,42)50-52(43,44)49-31-25(33-21(6)37)28(40)29(23(16-35)47-31)48-30-24(32-20(5)36)27(39)26(38)22(15-34)46-30/h9,11,19,22-31,34-35,38-40H,7-8,10,12-16H2,1-6H3,(H,32,36)(H,33,37)(H,41,42)(H,43,44).

What are the key properties of [3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy(3,7,11-trimethyldodeca-6,10-dienoxy)phosphoryl] hydrogen phosphate?

[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy(3,7,11-trimethyldodeca-6,10-dienoxy)phosphoryl] hydrogen phosphate has a molecular weight of 790.73 g/mol, XLogP of 0.65, 20 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy(3,7,11-trimethyldodeca-6,10-dienoxy)phosphoryl] hydrogen phosphate is sourced from PubChem (CID 3375150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).