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Details

Stereochemistry ABSOLUTE
Molecular Formula C26H40N2O3.C6H8O7
Molecular Weight 620.7322
Optical Activity UNSPECIFIED
Defined Stereocenters 8 / 8
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of CO-134444 CITRATE

SMILES

C[C@@]12CC[C@@](C[C@]2([H])CC[C@@]3([H])[C@]4([H])CC[C@]([H])(C(=O)Cn5ccnc5)[C@@]4(C)CC[C@@]31[H])(COC)O.C(C(=O)O)C(CC(=O)O)(C(=O)O)O

InChI

InChIKey=HVBBBURDYXPWJF-UCHQJEKRSA-N
InChI=1S/C26H40N2O3.C6H8O7/c1-24-10-11-26(30,16-31-3)14-18(24)4-5-19-20-6-7-22(25(20,2)9-8-21(19)24)23(29)15-28-13-12-27-17-28;7-3(8)1-6(13,5(11)12)2-4(9)10/h12-13,17-22,30H,4-11,14-16H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t18-,19-,20-,21-,22+,24-,25-,26+;/m0./s1

HIDE SMILES / InChI

Molecular Formula C26H40N2O3
Molecular Weight 428.6084
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 8 / 8
E/Z Centers 0
Optical Activity UNSPECIFIED

Molecular Formula C6H8O7
Molecular Weight 192.1238
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Substance Class Chemical
Created
by admin
on Sat Jun 26 11:34:16 UTC 2021
Edited
by admin
on Sat Jun 26 11:34:16 UTC 2021
Record UNII
YG4FX5U1KE
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
CO-134444 CITRATE
Code English
CO134444 CITRATE
Code English
PREGNAN-20-ONE, 3-HYDROXY-21-(1H-IMIDAZOL-1-YL)-3-(METHOXYMETHYL)-, (3.ALPHA.,5.ALPHA.)-, 2-HYDROXY-1,2,3-PROPANETRICARBOXYLATE
Systematic Name English
Code System Code Type Description
CAS
2410846-51-2
Created by admin on Sat Jun 26 11:34:16 UTC 2021 , Edited by admin on Sat Jun 26 11:34:16 UTC 2021
ALTERNATIVE
CAS
2487231-94-5
Created by admin on Sat Jun 26 11:34:16 UTC 2021 , Edited by admin on Sat Jun 26 11:34:16 UTC 2021
PRIMARY
FDA UNII
YG4FX5U1KE
Created by admin on Sat Jun 26 11:34:16 UTC 2021 , Edited by admin on Sat Jun 26 11:34:16 UTC 2021
PRIMARY
CAS
2410846-45-4
Created by admin on Sat Jun 26 11:34:16 UTC 2021 , Edited by admin on Sat Jun 26 11:34:16 UTC 2021
ALTERNATIVE
PUBCHEM
154731577
Created by admin on Sat Jun 26 11:34:16 UTC 2021 , Edited by admin on Sat Jun 26 11:34:16 UTC 2021
PRIMARY PUBCHEM
CAS
2410846-52-3
Created by admin on Sat Jun 26 11:34:16 UTC 2021 , Edited by admin on Sat Jun 26 11:34:16 UTC 2021
NON-SPECIFIC STOICHIOMETRY
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PARENT -> SALT/SOLVATE
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ACTIVE MOIETY