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(2S,3S,4S,5R,6S)-6-({[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl](methyl)carbamoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
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ChemBase ID:
177751
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Molecular Formular:
C24H25Cl2NO8
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Molecular Mass:
526.3632
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Monoisotopic Mass:
525.09572213
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SMILES and InChIs
SMILES:
c1cccc2c1[C@H](CC[C@H]2c1ccc(c(c1)Cl)Cl)N(C)C(=O)O[C@@H]1O[C@H]([C@H]([C@@H]([C@@H]1O)O)O)C(=O)O
Canonical SMILES:
OC(=O)[C@@H]1O[C@@H](OC(=O)N([C@H]2CC[C@H](c3c2cccc3)c2ccc(c(c2)Cl)Cl)C)[C@H]([C@H]([C@@H]1O)O)O
InChI:
InChI=1S/C24H25Cl2NO8/c1-27(24(33)35-23-20(30)18(28)19(29)21(34-23)22(31)32)17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(25)16(26)10-11/h2-6,8,10,12,17-21,23,28-30H,7,9H2,1H3,(H,31,32)/t12-,17-,18-,19-,20+,21-,23-/m0/s1
InChIKey:
IFPBIAXQORQOIY-BQOQXNJCSA-N
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Cite this record
CBID:177751 http://www.chembase.cn/molecule-177751.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S,3S,4S,5R,6S)-6-({[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl](methyl)carbamoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
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IUPAC Traditional name
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(2S,3S,4S,5R,6S)-6-({[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl](methyl)carbamoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
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Synonyms
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(1S-cis)-1-[[4-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydro-1-naphthalenyl]methycarbamate]-β-D-glucopyranuronic Acid
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Sertraline Carbamoyl-O-glucuronide
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Sertraline Carbamoyl 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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3.2914844
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H Acceptors
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7
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H Donor
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4
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LogD (pH = 5.5)
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1.0939124
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LogD (pH = 7.4)
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-0.14305137
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Log P
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3.2848458
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Molar Refractivity
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124.46 cm3
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Polarizability
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49.4399 Å3
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Polar Surface Area
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136.76 Å2
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Rotatable Bonds
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5
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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