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Details

Stereochemistry ABSOLUTE
Molecular Formula C40H43NO16S
Molecular Weight 825.8342
Optical Activity UNSPECIFIED
Defined Stereocenters 10 / 10
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of RALOXIFENE-6, 4'-DIGLUCURONIDE

SMILES

C1CCN(CC1)CCOc2ccc(cc2)C(=O)c3c4ccc(cc4sc3-c5ccc(cc5)O[C@@]6([H])[C@@]([H])([C@]([H])([C@@]([H])([C@@]([H])(C(=O)O)O6)O)O)O)O[C@@]7([H])[C@@]([H])([C@]([H])([C@@]([H])([C@@]([H])(C(=O)O)O7)O)O)O

InChI

InChIKey=PCIAOPAUTIPRHI-SLTHDDBBSA-N
InChI=1S/C40H43NO16S/c42-27(19-4-8-21(9-5-19)53-17-16-41-14-2-1-3-15-41)26-24-13-12-23(55-40-33(48)29(44)31(46)35(57-40)38(51)52)18-25(24)58-36(26)20-6-10-22(11-7-20)54-39-32(47)28(43)30(45)34(56-39)37(49)50/h4-13,18,28-35,39-40,43-48H,1-3,14-17H2,(H,49,50)(H,51,52)/t28-,29-,30-,31-,32+,33+,34-,35-,39+,40+/m0/s1

HIDE SMILES / InChI

Molecular Formula C40H43NO16S
Molecular Weight 825.8342
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 10 / 10
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Jun 26 06:04:20 UTC 2021
Edited
by admin
on Sat Jun 26 06:04:20 UTC 2021
Record UNII
JDB040T4BJ
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
RALOXIFENE-6, 4'-DIGLUCURONIDE
Common Name English
.BETA.-D-GLUCOPYRANOSIDURONIC ACID, 2-(4-(.BETA.-D-GLUCOPYRANURONOSYLOXY)PHENYL)-3-(4-(2-(1-PIPERIDINYL)ETHOXY)BENZOYL)BENZO(B)THIEN-6-YL
Systematic Name English
RALOXIFENE 6,4'-BIS-.BETA.-D-GLUCURONIDE
Common Name English
Code System Code Type Description
FDA UNII
JDB040T4BJ
Created by admin on Sat Jun 26 06:04:21 UTC 2021 , Edited by admin on Sat Jun 26 06:04:21 UTC 2021
PRIMARY
CAS
182507-20-6
Created by admin on Sat Jun 26 06:04:21 UTC 2021 , Edited by admin on Sat Jun 26 06:04:21 UTC 2021
PRIMARY
PUBCHEM
71751917
Created by admin on Sat Jun 26 06:04:21 UTC 2021 , Edited by admin on Sat Jun 26 06:04:21 UTC 2021
PRIMARY
Related Record Type Details
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