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methyl (2S,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(1S,5S,13R,14S,17R)-14-hydroxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-10-yl]oxy}oxane-2-carboxylate
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ChemBase ID:
174815
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Molecular Formular:
C30H35NO12
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Molecular Mass:
601.5984
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Monoisotopic Mass:
601.21592557
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SMILES and InChIs
SMILES:
c1(c2c3c(cc1)C[C@H]1[C@H]4[C@@]3([C@H]([C@H](C=C4)O)O2)CCN1C)O[C@@H]1O[C@H]([C@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)C(=O)OC
Canonical SMILES:
COC(=O)[C@@H]1O[C@@H](Oc2ccc3c4c2O[C@@H]2[C@@]54CCN([C@@H](C3)[C@@H]5C=C[C@@H]2O)C)[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
InChI:
InChI=1S/C30H35NO12/c1-13(32)38-23-24(39-14(2)33)26(40-15(3)34)29(43-25(23)28(36)37-5)41-20-9-6-16-12-18-17-7-8-19(35)27-30(17,10-11-31(18)4)21(16)22(20)42-27/h6-9,17-19,23-27,29,35H,10-12H2,1-5H3/t17-,18-,19-,23-,24-,25-,26+,27-,29+,30-/m0/s1
InChIKey:
OJXQIAQIYWRVMF-HIRJWNRASA-N
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Cite this record
CBID:174815 http://www.chembase.cn/molecule-174815.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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methyl (2S,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(1S,5S,13R,14S,17R)-14-hydroxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-10-yl]oxy}oxane-2-carboxylate
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IUPAC Traditional name
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methyl (2S,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(1S,5S,13R,14S,17R)-14-hydroxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-10-yl]oxy}oxane-2-carboxylate
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Synonyms
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Morphine 3-β-D-glucuronide Triacetate Methyl Ester
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(5α,6α)-7,8-Didehydro-4,5-epoxy-6-hydroxy-17-methylmorphinan-3-yl β-D-Glucopyranosiduronic Acid Methyl Ester 2,3,4-Triacetate
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Morphine 3-(Tri-O-acetyl-β-D-glucuronide) Methyl Ester
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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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13.782739
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H Acceptors
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9
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H Donor
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1
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LogD (pH = 5.5)
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-2.5591972
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LogD (pH = 7.4)
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-1.053433
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Log P
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0.71853393
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Molar Refractivity
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144.3578 cm3
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Polarizability
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57.974678 Å3
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Polar Surface Area
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156.36 Å2
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Rotatable Bonds
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10
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent