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

C27H35N3O10 — CID 98169612

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

[(2S,3S,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(E)-[5-methyl-1-(2-methylpropyl)-2-oxoindol-3-ylidene]amino]oxyoxan-2-yl]methyl acetate (PubChem CID 98169612) has the molecular formula C27H35N3O10 and a molecular weight of 561.59 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(E)-[5-methyl-1-(2-methylpropyl)-2-oxoindol-3-ylidene]amino]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2S,3S,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(E)-[5-methyl-1-(2-methylpropyl)-2-oxoindol-3-ylidene]amino]oxyoxan-2-yl]methyl acetate
• PubChem CID: 98169612
• Molecular Formula: C27H35N3O10
• Molecular Weight: 561.59 g/mol
• Exact Mass: 561.23
• IUPAC Name: [(2S,3S,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(E)-[5-methyl-1-(2-methylpropyl)-2-oxoindol-3-ylidene]amino]oxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)N[C@H]1[C@H](O/N=C2/C(=O)N(CC(C)C)c3ccc(C)cc32)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C27H35N3O10/c1-13(2)11-30-20-9-8-14(3)10-19(20)22(26(30)35)29-40-27-23(28-15(4)31)25(38-18(7)34)24(37-17(6)33)21(39-27)12-36-16(5)32/h8-10,13,21,23-25,27H,11-12H2,1-7H3,(H,28,31)/b29-22+/t21-,23+,24+,25-,27-/m0/s1
• InChIKey: HICQIXWTNSAUJU-DZSRILGRSA-N
• XLogP: 1.37
• TPSA: 159.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.59
LogP ≤ 5	1.37
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,6S)-5-acetamido-3,4-diacetyloxy-6-[(E)-[5-methyl-1-(2-methylpropyl)-2-oxoindol-3-ylidene]amino]oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2S,3S,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(E)-[5-methyl-1-(2-methylpropyl)-2-oxoindol-3-ylidene]amino]oxyoxan-2-yl]methyl acetate (CID 98169612) is [(2S,3S,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(E)-[5-methyl-1-(2-methylpropyl)-2-oxoindol-3-ylidene]amino]oxyoxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2S,3S,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(E)-[5-methyl-1-(2-methylpropyl)-2-oxoindol-3-ylidene]amino]oxyoxan-2-yl]methyl acetate is CC(=O)N[C@H]1[C@H](O/N=C2/C(=O)N(CC(C)C)c3ccc(C)cc32)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.

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

The InChIKey is HICQIXWTNSAUJU-DZSRILGRSA-N. The full InChI is InChI=1S/C27H35N3O10/c1-13(2)11-30-20-9-8-14(3)10-19(20)22(26(30)35)29-40-27-23(28-15(4)31)25(38-18(7)34)24(37-17(6)33)21(39-27)12-36-16(5)32/h8-10,13,21,23-25,27H,11-12H2,1-7H3,(H,28,31)/b29-22+/t21-,23+,24+,25-,27-/m0/s1.

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

[(2S,3S,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(E)-[5-methyl-1-(2-methylpropyl)-2-oxoindol-3-ylidene]amino]oxyoxan-2-yl]methyl acetate has a molecular weight of 561.59 g/mol, XLogP of 1.37, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(E)-[5-methyl-1-(2-methylpropyl)-2-oxoindol-3-ylidene]amino]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 98169612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).