[(2S,3S,4S,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(E)-(1-butyl-5-methyl-2-oxoindol-3-ylidene)amino]oxyoxan-2-yl]methyl acetate

C27H35N3O10 — CID 98169615

About [(2S,3S,4S,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(E)-(1-butyl-5-methyl-2-oxoindol-3-ylidene)amino]oxyoxan-2-yl]methyl acetate

[(2S,3S,4S,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(E)-(1-butyl-5-methyl-2-oxoindol-3-ylidene)amino]oxyoxan-2-yl]methyl acetate (PubChem CID 98169615) has the molecular formula C27H35N3O10 and a molecular weight of 561.59 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(E)-(1-butyl-5-methyl-2-oxoindol-3-ylidene)amino]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2S,3S,4S,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(E)-(1-butyl-5-methyl-2-oxoindol-3-ylidene)amino]oxyoxan-2-yl]methyl acetate
• PubChem CID: 98169615
• Molecular Formula: C27H35N3O10
• Molecular Weight: 561.59 g/mol
• Exact Mass: 561.23
• IUPAC Name: [(2S,3S,4S,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(E)-(1-butyl-5-methyl-2-oxoindol-3-ylidene)amino]oxyoxan-2-yl]methyl acetate
• SMILES: CCCCN1C(=O)/C(=N/O[C@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2NC(C)=O)c2cc(C)ccc21
• InChI: InChI=1S/C27H35N3O10/c1-7-8-11-30-20-10-9-14(2)12-19(20)22(26(30)35)29-40-27-23(28-15(3)31)25(38-18(6)34)24(37-17(5)33)21(39-27)13-36-16(4)32/h9-10,12,21,23-25,27H,7-8,11,13H2,1-6H3,(H,28,31)/b29-22+/t21-,23+,24+,25-,27+/m0/s1
• InChIKey: MIKMJPORDZACJY-LOJWRABXSA-N
• XLogP: 1.52
• TPSA: 159.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.59
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(E)-(1-butyl-5-methyl-2-oxoindol-3-ylidene)amino]oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2S,3S,4S,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(E)-(1-butyl-5-methyl-2-oxoindol-3-ylidene)amino]oxyoxan-2-yl]methyl acetate (CID 98169615) is [(2S,3S,4S,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(E)-(1-butyl-5-methyl-2-oxoindol-3-ylidene)amino]oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2S,3S,4S,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(E)-(1-butyl-5-methyl-2-oxoindol-3-ylidene)amino]oxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2S,3S,4S,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(E)-(1-butyl-5-methyl-2-oxoindol-3-ylidene)amino]oxyoxan-2-yl]methyl acetate is CCCCN1C(=O)/C(=N/O[C@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2NC(C)=O)c2cc(C)ccc21.

What is the InChIKey of [(2S,3S,4S,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(E)-(1-butyl-5-methyl-2-oxoindol-3-ylidene)amino]oxyoxan-2-yl]methyl acetate?

The InChIKey is MIKMJPORDZACJY-LOJWRABXSA-N. The full InChI is InChI=1S/C27H35N3O10/c1-7-8-11-30-20-10-9-14(2)12-19(20)22(26(30)35)29-40-27-23(28-15(3)31)25(38-18(6)34)24(37-17(5)33)21(39-27)13-36-16(4)32/h9-10,12,21,23-25,27H,7-8,11,13H2,1-6H3,(H,28,31)/b29-22+/t21-,23+,24+,25-,27+/m0/s1.

What are the key properties of [(2S,3S,4S,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(E)-(1-butyl-5-methyl-2-oxoindol-3-ylidene)amino]oxyoxan-2-yl]methyl acetate?

[(2S,3S,4S,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(E)-(1-butyl-5-methyl-2-oxoindol-3-ylidene)amino]oxyoxan-2-yl]methyl acetate has a molecular weight of 561.59 g/mol, XLogP of 1.52, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(E)-(1-butyl-5-methyl-2-oxoindol-3-ylidene)amino]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 98169615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).