methyl (2S,4S,5R,6R)-2,4-diacetyloxy-5-(3-methylbutanoylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

C25H37NO14 — CID 46237710

About methyl (2S,4S,5R,6R)-2,4-diacetyloxy-5-(3-methylbutanoylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

methyl (2S,4S,5R,6R)-2,4-diacetyloxy-5-(3-methylbutanoylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (PubChem CID 46237710) has the molecular formula C25H37NO14 and a molecular weight of 575.56 g/mol. Its IUPAC name is methyl (2S,4S,5R,6R)-2,4-diacetyloxy-5-(3-methylbutanoylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,4S,5R,6R)-2,4-diacetyloxy-5-(3-methylbutanoylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
• PubChem CID: 46237710
• Molecular Formula: C25H37NO14
• Molecular Weight: 575.56 g/mol
• Exact Mass: 575.22
• IUPAC Name: methyl (2S,4S,5R,6R)-2,4-diacetyloxy-5-(3-methylbutanoylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
• SMILES: COC(=O)[C@@]1(OC(C)=O)C[C@H](OC(C)=O)[C@@H](NC(=O)CC(C)C)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
• InChI: InChI=1S/C25H37NO14/c1-12(2)9-20(32)26-21-18(36-14(4)28)10-25(24(33)34-8,39-17(7)31)40-23(21)22(38-16(6)30)19(37-15(5)29)11-35-13(3)27/h12,18-19,21-23H,9-11H2,1-8H3,(H,26,32)/t18-,19+,21+,22+,23+,25+/m0/s1
• InChIKey: VRXBESZCUXHSRJ-WMNLDSQHSA-N
• XLogP: 0.10
• TPSA: 196.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.56
LogP ≤ 5	0.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S,5R,6R)-2,4-diacetyloxy-5-(3-methylbutanoylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

The IUPAC name of methyl (2S,4S,5R,6R)-2,4-diacetyloxy-5-(3-methylbutanoylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (CID 46237710) is methyl (2S,4S,5R,6R)-2,4-diacetyloxy-5-(3-methylbutanoylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

What is the SMILES notation for methyl (2S,4S,5R,6R)-2,4-diacetyloxy-5-(3-methylbutanoylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

The canonical SMILES for methyl (2S,4S,5R,6R)-2,4-diacetyloxy-5-(3-methylbutanoylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is COC(=O)[C@@]1(OC(C)=O)C[C@H](OC(C)=O)[C@@H](NC(=O)CC(C)C)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1.

What is the InChIKey of methyl (2S,4S,5R,6R)-2,4-diacetyloxy-5-(3-methylbutanoylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

The InChIKey is VRXBESZCUXHSRJ-WMNLDSQHSA-N. The full InChI is InChI=1S/C25H37NO14/c1-12(2)9-20(32)26-21-18(36-14(4)28)10-25(24(33)34-8,39-17(7)31)40-23(21)22(38-16(6)30)19(37-15(5)29)11-35-13(3)27/h12,18-19,21-23H,9-11H2,1-8H3,(H,26,32)/t18-,19+,21+,22+,23+,25+/m0/s1.

What are the key properties of methyl (2S,4S,5R,6R)-2,4-diacetyloxy-5-(3-methylbutanoylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

methyl (2S,4S,5R,6R)-2,4-diacetyloxy-5-(3-methylbutanoylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate has a molecular weight of 575.56 g/mol, XLogP of 0.10, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,4S,5R,6R)-2,4-diacetyloxy-5-(3-methylbutanoylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 46237710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).