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(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(2R,3S,4R,5R,6S)-6-{[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
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ChemBase ID:
175337
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Molecular Formular:
C30H45NO23
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Molecular Mass:
787.6712
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Monoisotopic Mass:
787.23823671
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SMILES and InChIs
SMILES:
[C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1CO)O[C@H]1[C@@H]([C@@H]([C@@H](O[C@H]1CO)O[C@H]1[C@@H]([C@@H]([C@@H](O[C@H]1CO)Oc1ccc(cc1)[N+](=O)[O-])O)O)O)O)O)O)O[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)CO)O)O)O
Canonical SMILES:
OC[C@@H]1O[C@@H](O[C@@H]2[C@H](CO)O[C@H]([C@H]([C@H]2O)O)Oc2ccc(cc2)[N+](=O)[O-])[C@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](CO)[C@H]([C@@H]([C@@H]1O)O)O[C@@H]1O[C@@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O)O
InChI:
InChI=1S/C30H45NO23/c32-5-11-15(36)16(37)20(41)28(48-11)52-25-13(7-34)50-30(22(43)18(25)39)54-26-14(8-35)51-29(23(44)19(26)40)53-24-12(6-33)49-27(21(42)17(24)38)47-10-3-1-9(2-4-10)31(45)46/h1-4,11-30,32-44H,5-8H2/t11-,12-,13-,14-,15-,16+,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30+/m1/s1
InChIKey:
NPSLEEASXYBLOE-HGEVGGQQSA-N
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Cite this record
CBID:175337 http://www.chembase.cn/molecule-175337.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(2R,3S,4R,5R,6S)-6-{[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
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IUPAC Traditional name
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(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(2R,3S,4R,5R,6S)-6-{[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
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Synonyms
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4-Nitrophenyl O-β-D-Glucopyranosyl-(14)-O-β-D-glucopyranosyl-(14)-O-β-D-glucopyranosyl-(14)-β-D-glucopyranoside
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p-Nitrophenyl β-D-Cellotetraoside
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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
Acid pKa
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11.671248
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H Acceptors
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23
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H Donor
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13
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LogD (pH = 5.5)
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-5.9709105
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LogD (pH = 7.4)
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-5.9709334
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Log P
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-5.9709105
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Molar Refractivity
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164.7479 cm3
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Polarizability
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68.08498 Å3
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Polar Surface Area
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382.65 Å2
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Rotatable Bonds
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13
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Lipinski's Rule of Five
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false
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PATENTS
PATENTS
PubChem Patent
Google Patent