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

C23H27N3O10 — CID 124838629

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

[(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[(Z)-(1-methyl-2-oxoindol-3-ylidene)amino]oxyoxan-2-yl]methyl acetate (PubChem CID 124838629) has the molecular formula C23H27N3O10 and a molecular weight of 505.48 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[(Z)-(1-methyl-2-oxoindol-3-ylidene)amino]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[(Z)-(1-methyl-2-oxoindol-3-ylidene)amino]oxyoxan-2-yl]methyl acetate
• PubChem CID: 124838629
• Molecular Formula: C23H27N3O10
• Molecular Weight: 505.48 g/mol
• Exact Mass: 505.17
• IUPAC Name: [(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[(Z)-(1-methyl-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(C)c3ccccc32)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C23H27N3O10/c1-11(27)24-19-21(34-14(4)30)20(33-13(3)29)17(10-32-12(2)28)35-23(19)36-25-18-15-8-6-7-9-16(15)26(5)22(18)31/h6-9,17,19-21,23H,10H2,1-5H3,(H,24,27)/b25-18-/t17-,19+,20+,21-,23+/m1/s1
• InChIKey: BBTZEMVLPXANPT-KGMUUXMDSA-N
• XLogP: 0.04
• TPSA: 159.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.48
LogP ≤ 5	0.04
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 [(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[(Z)-(1-methyl-2-oxoindol-3-ylidene)amino]oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[(Z)-(1-methyl-2-oxoindol-3-ylidene)amino]oxyoxan-2-yl]methyl acetate (CID 124838629) is [(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[(Z)-(1-methyl-2-oxoindol-3-ylidene)amino]oxyoxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[(Z)-(1-methyl-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(C)c3ccccc32)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.

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

The InChIKey is BBTZEMVLPXANPT-KGMUUXMDSA-N. The full InChI is InChI=1S/C23H27N3O10/c1-11(27)24-19-21(34-14(4)30)20(33-13(3)29)17(10-32-12(2)28)35-23(19)36-25-18-15-8-6-7-9-16(15)26(5)22(18)31/h6-9,17,19-21,23H,10H2,1-5H3,(H,24,27)/b25-18-/t17-,19+,20+,21-,23+/m1/s1.

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

[(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[(Z)-(1-methyl-2-oxoindol-3-ylidene)amino]oxyoxan-2-yl]methyl acetate has a molecular weight of 505.48 g/mol, XLogP of 0.04, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[(Z)-(1-methyl-2-oxoindol-3-ylidene)amino]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 124838629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).