[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[(3S,4S,5R)-4,5-diacetyloxy-3-aminononadecyl]oxan-2-yl]methyl acetate

C37H63NO13 — CID 10439928

About [(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[(3S,4S,5R)-4,5-diacetyloxy-3-aminononadecyl]oxan-2-yl]methyl acetate

[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[(3S,4S,5R)-4,5-diacetyloxy-3-aminononadecyl]oxan-2-yl]methyl acetate (PubChem CID 10439928) has the molecular formula C37H63NO13 and a molecular weight of 729.90 g/mol. Its IUPAC name is [(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[(3S,4S,5R)-4,5-diacetyloxy-3-aminononadecyl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[(3S,4S,5R)-4,5-diacetyloxy-3-aminononadecyl]oxan-2-yl]methyl acetate
• PubChem CID: 10439928
• Molecular Formula: C37H63NO13
• Molecular Weight: 729.90 g/mol
• Exact Mass: 729.43
• IUPAC Name: [(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[(3S,4S,5R)-4,5-diacetyloxy-3-aminononadecyl]oxan-2-yl]methyl acetate
• SMILES: CCCCCCCCCCCCCC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](N)CC[C@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C37H63NO13/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-31(46-25(3)40)34(47-26(4)41)30(38)21-22-32-35(48-27(5)42)37(50-29(7)44)36(49-28(6)43)33(51-32)23-45-24(2)39/h30-37H,8-23,38H2,1-7H3/t30-,31+,32+,33+,34-,35-,36-,37+/m0/s1
• InChIKey: WKMPKCBJVXWKIY-GOGSIMIHSA-N
• XLogP: 5.17
• TPSA: 193.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	729.90
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[(3S,4S,5R)-4,5-diacetyloxy-3-aminononadecyl]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[(3S,4S,5R)-4,5-diacetyloxy-3-aminononadecyl]oxan-2-yl]methyl acetate (CID 10439928) is [(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[(3S,4S,5R)-4,5-diacetyloxy-3-aminononadecyl]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[(3S,4S,5R)-4,5-diacetyloxy-3-aminononadecyl]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[(3S,4S,5R)-4,5-diacetyloxy-3-aminononadecyl]oxan-2-yl]methyl acetate is CCCCCCCCCCCCCC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](N)CC[C@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[(3S,4S,5R)-4,5-diacetyloxy-3-aminononadecyl]oxan-2-yl]methyl acetate?

The InChIKey is WKMPKCBJVXWKIY-GOGSIMIHSA-N. The full InChI is InChI=1S/C37H63NO13/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-31(46-25(3)40)34(47-26(4)41)30(38)21-22-32-35(48-27(5)42)37(50-29(7)44)36(49-28(6)43)33(51-32)23-45-24(2)39/h30-37H,8-23,38H2,1-7H3/t30-,31+,32+,33+,34-,35-,36-,37+/m0/s1.

What are the key properties of [(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[(3S,4S,5R)-4,5-diacetyloxy-3-aminononadecyl]oxan-2-yl]methyl acetate?

[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[(3S,4S,5R)-4,5-diacetyloxy-3-aminononadecyl]oxan-2-yl]methyl acetate has a molecular weight of 729.90 g/mol, XLogP of 5.17, 25 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[(3S,4S,5R)-4,5-diacetyloxy-3-aminononadecyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 10439928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).