[(2R,3S,4R,5R,6R)-5-[[4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4-oxobutanoyl]amino]-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate

C25H39N3O15 — CID 42644055

About [(2R,3S,4R,5R,6R)-5-[[4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4-oxobutanoyl]amino]-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6R)-5-[[4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4-oxobutanoyl]amino]-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate (PubChem CID 42644055) has the molecular formula C25H39N3O15 and a molecular weight of 621.59 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-5-[[4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4-oxobutanoyl]amino]-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6R)-5-[[4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4-oxobutanoyl]amino]-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
• PubChem CID: 42644055
• Molecular Formula: C25H39N3O15
• Molecular Weight: 621.59 g/mol
• Exact Mass: 621.24
• IUPAC Name: [(2R,3S,4R,5R,6R)-5-[[4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4-oxobutanoyl]amino]-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
• SMILES: CO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(=O)CCC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O
• InChI: InChI=1S/C25H39N3O15/c1-10(30)26-18-21(37)20(36)14(8-29)42-24(18)28-17(35)7-6-16(34)27-19-23(41-13(4)33)22(40-12(3)32)15(9-39-11(2)31)43-25(19)38-5/h14-15,18-25,29,36-37H,6-9H2,1-5H3,(H,26,30)(H,27,34)(H,28,35)/t14-,15-,18-,19-,20-,21-,22-,23-,24-,25-/m1/s1
• InChIKey: FRNJCZWIZZOINV-ZJRCTHSGSA-N
• XLogP: -3.89
• TPSA: 254.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	621.59
LogP ≤ 5	-3.89
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-5-[[4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4-oxobutanoyl]amino]-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4R,5R,6R)-5-[[4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4-oxobutanoyl]amino]-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate (CID 42644055) is [(2R,3S,4R,5R,6R)-5-[[4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4-oxobutanoyl]amino]-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4R,5R,6R)-5-[[4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4-oxobutanoyl]amino]-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4R,5R,6R)-5-[[4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4-oxobutanoyl]amino]-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate is CO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(=O)CCC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O.

What is the InChIKey of [(2R,3S,4R,5R,6R)-5-[[4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4-oxobutanoyl]amino]-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate?

The InChIKey is FRNJCZWIZZOINV-ZJRCTHSGSA-N. The full InChI is InChI=1S/C25H39N3O15/c1-10(30)26-18-21(37)20(36)14(8-29)42-24(18)28-17(35)7-6-16(34)27-19-23(41-13(4)33)22(40-12(3)32)15(9-39-11(2)31)43-25(19)38-5/h14-15,18-25,29,36-37H,6-9H2,1-5H3,(H,26,30)(H,27,34)(H,28,35)/t14-,15-,18-,19-,20-,21-,22-,23-,24-,25-/m1/s1.

What are the key properties of [(2R,3S,4R,5R,6R)-5-[[4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4-oxobutanoyl]amino]-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate?

[(2R,3S,4R,5R,6R)-5-[[4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4-oxobutanoyl]amino]-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate has a molecular weight of 621.59 g/mol, XLogP of -3.89, 12 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6R)-5-[[4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4-oxobutanoyl]amino]-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 42644055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).