[(3S,6S,7R,8R)-3-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-8-benzyl-4,9-dihydroxy-6-methyl-1,5-dioxonan-7-yl] 2-methylpropanoate

C28H36N2O10 — CID 141499540

About [(3S,6S,7R,8R)-3-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-8-benzyl-4,9-dihydroxy-6-methyl-1,5-dioxonan-7-yl] 2-methylpropanoate

[(3S,6S,7R,8R)-3-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-8-benzyl-4,9-dihydroxy-6-methyl-1,5-dioxonan-7-yl] 2-methylpropanoate (PubChem CID 141499540) has the molecular formula C28H36N2O10 and a molecular weight of 560.60 g/mol. Its IUPAC name is [(3S,6S,7R,8R)-3-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-8-benzyl-4,9-dihydroxy-6-methyl-1,5-dioxonan-7-yl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [(3S,6S,7R,8R)-3-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-8-benzyl-4,9-dihydroxy-6-methyl-1,5-dioxonan-7-yl] 2-methylpropanoate
• PubChem CID: 141499540
• Molecular Formula: C28H36N2O10
• Molecular Weight: 560.60 g/mol
• Exact Mass: 560.24
• IUPAC Name: [(3S,6S,7R,8R)-3-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-8-benzyl-4,9-dihydroxy-6-methyl-1,5-dioxonan-7-yl] 2-methylpropanoate
• SMILES: COc1ccnc(C(=O)N[C@H]2COC(O)[C@H](Cc3ccccc3)[C@@H](OC(=O)C(C)C)[C@H](C)OC2O)c1OC(C)=O
• InChI: InChI=1S/C28H36N2O10/c1-15(2)26(33)40-23-16(3)38-28(35)20(14-37-27(34)19(23)13-18-9-7-6-8-10-18)30-25(32)22-24(39-17(4)31)21(36-5)11-12-29-22/h6-12,15-16,19-20,23,27-28,34-35H,13-14H2,1-5H3,(H,30,32)/t16-,19+,20-,23-,27?,28?/m0/s1
• InChIKey: CVXRODKIVNKPTH-FKCUJWAZSA-N
• XLogP: 1.61
• TPSA: 162.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.60
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(3S,6S,7R,8R)-3-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-8-benzyl-4,9-dihydroxy-6-methyl-1,5-dioxonan-7-yl] 2-methylpropanoate?

The IUPAC name of [(3S,6S,7R,8R)-3-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-8-benzyl-4,9-dihydroxy-6-methyl-1,5-dioxonan-7-yl] 2-methylpropanoate (CID 141499540) is [(3S,6S,7R,8R)-3-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-8-benzyl-4,9-dihydroxy-6-methyl-1,5-dioxonan-7-yl] 2-methylpropanoate.

What is the SMILES notation for [(3S,6S,7R,8R)-3-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-8-benzyl-4,9-dihydroxy-6-methyl-1,5-dioxonan-7-yl] 2-methylpropanoate?

The canonical SMILES for [(3S,6S,7R,8R)-3-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-8-benzyl-4,9-dihydroxy-6-methyl-1,5-dioxonan-7-yl] 2-methylpropanoate is COc1ccnc(C(=O)N[C@H]2COC(O)[C@H](Cc3ccccc3)[C@@H](OC(=O)C(C)C)[C@H](C)OC2O)c1OC(C)=O.

What is the InChIKey of [(3S,6S,7R,8R)-3-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-8-benzyl-4,9-dihydroxy-6-methyl-1,5-dioxonan-7-yl] 2-methylpropanoate?

The InChIKey is CVXRODKIVNKPTH-FKCUJWAZSA-N. The full InChI is InChI=1S/C28H36N2O10/c1-15(2)26(33)40-23-16(3)38-28(35)20(14-37-27(34)19(23)13-18-9-7-6-8-10-18)30-25(32)22-24(39-17(4)31)21(36-5)11-12-29-22/h6-12,15-16,19-20,23,27-28,34-35H,13-14H2,1-5H3,(H,30,32)/t16-,19+,20-,23-,27?,28?/m0/s1.

What are the key properties of [(3S,6S,7R,8R)-3-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-8-benzyl-4,9-dihydroxy-6-methyl-1,5-dioxonan-7-yl] 2-methylpropanoate?

[(3S,6S,7R,8R)-3-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-8-benzyl-4,9-dihydroxy-6-methyl-1,5-dioxonan-7-yl] 2-methylpropanoate has a molecular weight of 560.60 g/mol, XLogP of 1.61, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,6S,7R,8R)-3-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-8-benzyl-4,9-dihydroxy-6-methyl-1,5-dioxonan-7-yl] 2-methylpropanoate is sourced from PubChem (CID 141499540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).