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(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,5R,13R,14S,17R)-10-hydroxy-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-yl]oxy}oxane-2-carboxylic acid
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ChemBase ID:
167769
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Molecular Formular:
C22H27NO9
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Molecular Mass:
449.45108
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Monoisotopic Mass:
449.16858145
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SMILES and InChIs
SMILES:
c1(c2c3c(cc1)C[C@@H]1[C@H]4[C@@]3([C@H]([C@H](CC4)O[C@@H]3O[C@H]([C@H]([C@@H]([C@@H]3O)O)O)C(=O)O)O2)CCN1)O
Canonical SMILES:
O[C@@H]1[C@H](O)[C@@H](O[C@H]([C@H]1O)C(=O)O)O[C@H]1CC[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2NCC3)ccc1O
InChI:
InChI=1S/C22H27NO9/c24-11-3-1-8-7-10-9-2-4-12(19-22(9,5-6-23-10)13(8)17(11)31-19)30-21-16(27)14(25)15(26)18(32-21)20(28)29/h1,3,9-10,12,14-16,18-19,21,23-27H,2,4-7H2,(H,28,29)/t9-,10+,12-,14-,15-,16+,18-,19-,21+,22-/m0/s1
InChIKey:
OEUSICUPLSEHPA-LHWQPMLGSA-N
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Cite this record
CBID:167769 http://www.chembase.cn/molecule-167769.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,5R,13R,14S,17R)-10-hydroxy-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-yl]oxy}oxane-2-carboxylic acid
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IUPAC Traditional name
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(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,5R,13R,14S,17R)-10-hydroxy-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-yl]oxy}oxane-2-carboxylic acid
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Synonyms
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(5α,6α)-4,5-Epoxy-3-hydroxymorphinan-6-yl β-D-Glucopyranosiduronic Acid
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Dihydronormorphine 6-β-D-Glucuronide
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Dihydro Normorphine 6-O-β-D-Glucuronide
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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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2.9058163
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H Acceptors
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10
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H Donor
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6
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LogD (pH = 5.5)
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-2.9029555
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LogD (pH = 7.4)
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-2.9035919
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Log P
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-2.9023714
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Molar Refractivity
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106.1458 cm3
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Polarizability
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42.77501 Å3
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Polar Surface Area
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157.94 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent