[20-[4-(2,3-dihydroxypropyldisulfanyl)butanoylamino]-3,7-dimethylicosyl] [(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate

C35H70NO12PS2 — CID 101214267

About [20-[4-(2,3-dihydroxypropyldisulfanyl)butanoylamino]-3,7-dimethylicosyl] [(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate

[20-[4-(2,3-dihydroxypropyldisulfanyl)butanoylamino]-3,7-dimethylicosyl] [(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate (PubChem CID 101214267) has the molecular formula C35H70NO12PS2 and a molecular weight of 792.05 g/mol. Its IUPAC name is [20-[4-(2,3-dihydroxypropyldisulfanyl)butanoylamino]-3,7-dimethylicosyl] [(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [20-[4-(2,3-dihydroxypropyldisulfanyl)butanoylamino]-3,7-dimethylicosyl] [(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
• PubChem CID: 101214267
• Molecular Formula: C35H70NO12PS2
• Molecular Weight: 792.05 g/mol
• Exact Mass: 791.41
• IUPAC Name: [20-[4-(2,3-dihydroxypropyldisulfanyl)butanoylamino]-3,7-dimethylicosyl] [(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
• SMILES: CC(CCCCCCCCCCCCCNC(=O)CCCSSCC(O)CO)CCCC(C)CCOP(=O)(O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C35H70NO12PS2/c1-27(17-14-18-28(2)20-22-46-49(44,45)48-35-34(43)33(42)32(41)30(25-38)47-35)16-12-10-8-6-4-3-5-7-9-11-13-21-36-31(40)19-15-23-50-51-26-29(39)24-37/h27-30,32-35,37-39,41-43H,3-26H2,1-2H3,(H,36,40)(H,44,45)/t27?,28?,29?,30-,32-,33+,34+,35+/m1/s1
• InChIKey: IGHSFYHZEQFELM-QBWUHWQBSA-N
• XLogP: 5.06
• TPSA: 215.47 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 33
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	792.05
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [20-[4-(2,3-dihydroxypropyldisulfanyl)butanoylamino]-3,7-dimethylicosyl] [(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate?

The IUPAC name of [20-[4-(2,3-dihydroxypropyldisulfanyl)butanoylamino]-3,7-dimethylicosyl] [(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate (CID 101214267) is [20-[4-(2,3-dihydroxypropyldisulfanyl)butanoylamino]-3,7-dimethylicosyl] [(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate.

What is the SMILES notation for [20-[4-(2,3-dihydroxypropyldisulfanyl)butanoylamino]-3,7-dimethylicosyl] [(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate?

The canonical SMILES for [20-[4-(2,3-dihydroxypropyldisulfanyl)butanoylamino]-3,7-dimethylicosyl] [(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate is CC(CCCCCCCCCCCCCNC(=O)CCCSSCC(O)CO)CCCC(C)CCOP(=O)(O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.

What is the InChIKey of [20-[4-(2,3-dihydroxypropyldisulfanyl)butanoylamino]-3,7-dimethylicosyl] [(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate?

The InChIKey is IGHSFYHZEQFELM-QBWUHWQBSA-N. The full InChI is InChI=1S/C35H70NO12PS2/c1-27(17-14-18-28(2)20-22-46-49(44,45)48-35-34(43)33(42)32(41)30(25-38)47-35)16-12-10-8-6-4-3-5-7-9-11-13-21-36-31(40)19-15-23-50-51-26-29(39)24-37/h27-30,32-35,37-39,41-43H,3-26H2,1-2H3,(H,36,40)(H,44,45)/t27?,28?,29?,30-,32-,33+,34+,35+/m1/s1.

What are the key properties of [20-[4-(2,3-dihydroxypropyldisulfanyl)butanoylamino]-3,7-dimethylicosyl] [(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate?

[20-[4-(2,3-dihydroxypropyldisulfanyl)butanoylamino]-3,7-dimethylicosyl] [(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate has a molecular weight of 792.05 g/mol, XLogP of 5.06, 33 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [20-[4-(2,3-dihydroxypropyldisulfanyl)butanoylamino]-3,7-dimethylicosyl] [(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate is sourced from PubChem (CID 101214267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).