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

C32H61NO13 — CID 118216229

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

[(3R,4R)-3-hydroxy-4-methyl-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]carbamoyloxymethyl 2-(2-methoxyethoxy)acetate (PubChem CID 118216229) has the molecular formula C32H61NO13 and a molecular weight of 667.83 g/mol. Its IUPAC name is [(3R,4R)-3-hydroxy-4-methyl-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]carbamoyloxymethyl 2-(2-methoxyethoxy)acetate.

Molecular Properties

• Compound Name: [(3R,4R)-3-hydroxy-4-methyl-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]carbamoyloxymethyl 2-(2-methoxyethoxy)acetate
• PubChem CID: 118216229
• Molecular Formula: C32H61NO13
• Molecular Weight: 667.83 g/mol
• Exact Mass: 667.41
• IUPAC Name: [(3R,4R)-3-hydroxy-4-methyl-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]carbamoyloxymethyl 2-(2-methoxyethoxy)acetate
• 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)COCCOC
• InChI: InChI=1S/C32H61NO13/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-23(2)27(36)24(20-43-31-30(39)29(38)28(37)25(19-34)46-31)33-32(40)45-22-44-26(35)21-42-18-17-41-3/h23-25,27-31,34,36-39H,4-22H2,1-3H3,(H,33,40)/t23-,24?,25?,27-,28+,29+,30?,31+/m1/s1
• InChIKey: GJJYKJZQNTXUFS-OTOUXHEASA-N
• XLogP: 2.15
• TPSA: 202.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 27
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	667.83
LogP ≤ 5	2.15
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 [(3R,4R)-3-hydroxy-4-methyl-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]carbamoyloxymethyl 2-(2-methoxyethoxy)acetate?

The IUPAC name of [(3R,4R)-3-hydroxy-4-methyl-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]carbamoyloxymethyl 2-(2-methoxyethoxy)acetate (CID 118216229) is [(3R,4R)-3-hydroxy-4-methyl-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]carbamoyloxymethyl 2-(2-methoxyethoxy)acetate.

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

The canonical SMILES for [(3R,4R)-3-hydroxy-4-methyl-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]carbamoyloxymethyl 2-(2-methoxyethoxy)acetate 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)COCCOC.

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

The InChIKey is GJJYKJZQNTXUFS-OTOUXHEASA-N. The full InChI is InChI=1S/C32H61NO13/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-23(2)27(36)24(20-43-31-30(39)29(38)28(37)25(19-34)46-31)33-32(40)45-22-44-26(35)21-42-18-17-41-3/h23-25,27-31,34,36-39H,4-22H2,1-3H3,(H,33,40)/t23-,24?,25?,27-,28+,29+,30?,31+/m1/s1.

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

[(3R,4R)-3-hydroxy-4-methyl-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]carbamoyloxymethyl 2-(2-methoxyethoxy)acetate has a molecular weight of 667.83 g/mol, XLogP of 2.15, 27 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R)-3-hydroxy-4-methyl-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]carbamoyloxymethyl 2-(2-methoxyethoxy)acetate is sourced from PubChem (CID 118216229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).