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[(2R,3S,4R,5R,6S)-3,4-bis(acetyloxy)-6-{[(2R,3S,4R,5R,6S)-4-(acetyloxy)-2-[(acetyloxy)methyl]-5-acetamido-6-(4-nitrophenoxy)oxan-3-yl]oxy}-5-acetamidooxan-2-yl]methyl acetate
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ChemBase ID:
175340
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Molecular Formular:
C32H41N3O18
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Molecular Mass:
755.67724
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Monoisotopic Mass:
755.23851149
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SMILES and InChIs
SMILES:
[C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1COC(=O)C)O[C@H]1[C@@H]([C@@H]([C@@H](O[C@H]1COC(=O)C)Oc1ccc(cc1)[N+](=O)[O-])NC(=O)C)OC(=O)C)NC(=O)C)OC(=O)C)OC(=O)C
Canonical SMILES:
CC(=O)OC[C@@H]1O[C@@H](Oc2ccc(cc2)[N+](=O)[O-])[C@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](COC(=O)C)[C@H]([C@@H]([C@@H]1NC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C
InChI:
InChI=1S/C32H41N3O18/c1-14(36)33-25-30(49-20(7)42)28(24(13-46-17(4)39)51-31(25)50-22-10-8-21(9-11-22)35(43)44)53-32-26(34-15(2)37)29(48-19(6)41)27(47-18(5)40)23(52-32)12-45-16(3)38/h8-11,23-32H,12-13H2,1-7H3,(H,33,36)(H,34,37)/t23-,24-,25-,26-,27-,28-,29-,30-,31-,32+/m1/s1
InChIKey:
ZOYHGUZQBNSSRJ-VPAFKTLASA-N
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Cite this record
CBID:175340 http://www.chembase.cn/molecule-175340.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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[(2R,3S,4R,5R,6S)-3,4-bis(acetyloxy)-6-{[(2R,3S,4R,5R,6S)-4-(acetyloxy)-2-[(acetyloxy)methyl]-5-acetamido-6-(4-nitrophenoxy)oxan-3-yl]oxy}-5-acetamidooxan-2-yl]methyl acetate
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IUPAC Traditional name
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[(2R,3S,4R,5R,6S)-3,4-bis(acetyloxy)-6-{[(2R,3S,4R,5R,6S)-4-(acetyloxy)-2-[(acetyloxy)methyl]-5-acetamido-6-(4-nitrophenoxy)oxan-3-yl]oxy}-5-acetamidooxan-2-yl]methyl acetate
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Synonyms
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4-Nitrophenyl 2-(Acetylamino)-2-deoxy-4-O-[3,4,6-tri-O-acetyl-2-(acetylamino)-2-deoxy-β-D-glucopyranosyl]-β-D-glucopyranoside 3,6-Diacetate
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1-(4-Nitrophenyl)-N,N'-Diacetyl-3,6,3',4',6'-penta-O-acetylchitobioside
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Log P
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-0.7996824
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Molar Refractivity
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167.8814 cm3
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Polarizability
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68.25493 Å3
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Polar Surface Area
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272.44 Å2
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Rotatable Bonds
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19
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Lipinski's Rule of Five
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false
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Acid pKa
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11.591001
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H Acceptors
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13
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H Donor
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2
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LogD (pH = 5.5)
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-0.79968315
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LogD (pH = 7.4)
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-0.7997072
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PATENTS
PATENTS
PubChem Patent
Google Patent