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

C23H27N3O10 — CID 51475411

IUPAC[(2S,3S,4S,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(Z)-(1-methyl-2-oxoindol-3-ylidene)amino]oxyoxan-2-yl]methyl acetate
SMILESCC(=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
InChIInChI=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+/m0/s1
InChIKeyBBTZEMVLPXANPT-IRNVDJSJSA-N
MW505.48 g/mol
LogP0.04
Rot. Bonds7

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

[(2S,3S,4S,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(Z)-(1-methyl-2-oxoindol-3-ylidene)amino]oxyoxan-2-yl]methyl acetate (PubChem CID 51475411) has the molecular formula C23H27N3O10 and a molecular weight of 505.48 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(Z)-(1-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-[(Z)-(1-methyl-2-oxoindol-3-ylidene)amino]oxyoxan-2-yl]methyl acetate
PubChem CID51475411
Molecular FormulaC23H27N3O10
Molecular Weight505.48 g/mol
Exact Mass505.17
IUPAC Name[(2S,3S,4S,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(Z)-(1-methyl-2-oxoindol-3-ylidene)amino]oxyoxan-2-yl]methyl acetate
SMILESCC(=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
InChIInChI=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+/m0/s1
InChIKeyBBTZEMVLPXANPT-IRNVDJSJSA-N
XLogP0.04
TPSA159.13 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.48
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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'}

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Related Compounds

[(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
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(E)-(1-benzyl-2-oxoindol-3-ylidene)amino]oxyoxan-2-yl]methyl acetate
CID 75507780
[(2R,3R,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[(1-benzyl-5-methyl-2-oxoindol-3-ylidene)amino]oxyoxan-2-yl]methyl acetate
CID 124917272
[(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
[(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
[(2R,3R,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[3-(1,3-dioxoisoindol-2-yl)propoxy]oxan-2-yl]methyl acetate
CID 124760776
[(2R,3S,4R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] benzoate
CID 40837388
[(2R,3S,4R,5R)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 2817447
[(3S,4R,6R)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 24802160
[(2R,3R,4S,5R,6S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 26470295
[5-acetamido-3,4-diacetyloxy-6-(2-aminophenoxy)oxan-2-yl]methyl acetate
CID 4914417
[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(2-methylphenoxy)oxan-2-yl]methyl acetate
CID 11048398

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(Z)-(1-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-[(Z)-(1-methyl-2-oxoindol-3-ylidene)amino]oxyoxan-2-yl]methyl acetate (CID 51475411) is [(2S,3S,4S,5R,6R)-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 [(2S,3S,4S,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(Z)-(1-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-[(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 [(2S,3S,4S,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(Z)-(1-methyl-2-oxoindol-3-ylidene)amino]oxyoxan-2-yl]methyl acetate?
The InChIKey is BBTZEMVLPXANPT-IRNVDJSJSA-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+/m0/s1.
What are the key properties of [(2S,3S,4S,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(Z)-(1-methyl-2-oxoindol-3-ylidene)amino]oxyoxan-2-yl]methyl acetate?
[(2S,3S,4S,5R,6R)-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 [(2S,3S,4S,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(Z)-(1-methyl-2-oxoindol-3-ylidene)amino]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 51475411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).