1-O-benzyl 4-O-[[(3R,4R)-3-hydroxy-4-methyl-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]carbamoyloxymethyl] butanedioate

C38H63NO13 — CID 161133907

About 1-O-benzyl 4-O-[[(3R,4R)-3-hydroxy-4-methyl-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]carbamoyloxymethyl] butanedioate

1-O-benzyl 4-O-[[(3R,4R)-3-hydroxy-4-methyl-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]carbamoyloxymethyl] butanedioate (PubChem CID 161133907) has the molecular formula C38H63NO13 and a molecular weight of 741.92 g/mol. Its IUPAC name is 1-O-benzyl 4-O-[[(3R,4R)-3-hydroxy-4-methyl-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]carbamoyloxymethyl] butanedioate.

Molecular Properties

• Compound Name: 1-O-benzyl 4-O-[[(3R,4R)-3-hydroxy-4-methyl-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]carbamoyloxymethyl] butanedioate
• PubChem CID: 161133907
• Molecular Formula: C38H63NO13
• Molecular Weight: 741.92 g/mol
• Exact Mass: 741.43
• IUPAC Name: 1-O-benzyl 4-O-[[(3R,4R)-3-hydroxy-4-methyl-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]carbamoyloxymethyl] butanedioate
• SMILES: CCCCCCCCCCCCCC[C@@H](C)[C@@H](O)C(CO[C@H]1OC(CO)[C@H](O)[C@H](O)C1O)NC(=O)OCOC(=O)CCC(=O)OCc1ccccc1
• InChI: InChI=1S/C38H63NO13/c1-3-4-5-6-7-8-9-10-11-12-13-15-18-27(2)33(43)29(25-49-37-36(46)35(45)34(44)30(23-40)52-37)39-38(47)51-26-50-32(42)22-21-31(41)48-24-28-19-16-14-17-20-28/h14,16-17,19-20,27,29-30,33-37,40,43-46H,3-13,15,18,21-26H2,1-2H3,(H,39,47)/t27-,29?,30?,33-,34+,35+,36?,37+/m1/s1
• InChIKey: WSXXJDHZXPTIIQ-HOIPWCQCSA-N
• XLogP: 4.01
• TPSA: 210.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 27
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	741.92
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 4-O-[[(3R,4R)-3-hydroxy-4-methyl-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]carbamoyloxymethyl] butanedioate?

The IUPAC name of 1-O-benzyl 4-O-[[(3R,4R)-3-hydroxy-4-methyl-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]carbamoyloxymethyl] butanedioate (CID 161133907) is 1-O-benzyl 4-O-[[(3R,4R)-3-hydroxy-4-methyl-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]carbamoyloxymethyl] butanedioate.

What is the SMILES notation for 1-O-benzyl 4-O-[[(3R,4R)-3-hydroxy-4-methyl-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]carbamoyloxymethyl] butanedioate?

The canonical SMILES for 1-O-benzyl 4-O-[[(3R,4R)-3-hydroxy-4-methyl-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]carbamoyloxymethyl] butanedioate is CCCCCCCCCCCCCC[C@@H](C)[C@@H](O)C(CO[C@H]1OC(CO)[C@H](O)[C@H](O)C1O)NC(=O)OCOC(=O)CCC(=O)OCc1ccccc1.

What is the InChIKey of 1-O-benzyl 4-O-[[(3R,4R)-3-hydroxy-4-methyl-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]carbamoyloxymethyl] butanedioate?

The InChIKey is WSXXJDHZXPTIIQ-HOIPWCQCSA-N. The full InChI is InChI=1S/C38H63NO13/c1-3-4-5-6-7-8-9-10-11-12-13-15-18-27(2)33(43)29(25-49-37-36(46)35(45)34(44)30(23-40)52-37)39-38(47)51-26-50-32(42)22-21-31(41)48-24-28-19-16-14-17-20-28/h14,16-17,19-20,27,29-30,33-37,40,43-46H,3-13,15,18,21-26H2,1-2H3,(H,39,47)/t27-,29?,30?,33-,34+,35+,36?,37+/m1/s1.

What are the key properties of 1-O-benzyl 4-O-[[(3R,4R)-3-hydroxy-4-methyl-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]carbamoyloxymethyl] butanedioate?

1-O-benzyl 4-O-[[(3R,4R)-3-hydroxy-4-methyl-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]carbamoyloxymethyl] butanedioate has a molecular weight of 741.92 g/mol, XLogP of 4.01, 27 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-benzyl 4-O-[[(3R,4R)-3-hydroxy-4-methyl-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]carbamoyloxymethyl] butanedioate is sourced from PubChem (CID 161133907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).