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Details

Stereochemistry ABSOLUTE
Molecular Formula 2C26H40N2O3.C6H8O7
Molecular Weight 1049.3383
Optical Activity UNSPECIFIED
Defined Stereocenters 16 / 16
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of POSOVOLONE HEMICITRATE

SMILES

OC(=O)CC(O)(CC(O)=O)C(O)=O.[H][C@@]12CC[C@H](C(=O)CN3C=CN=C3)[C@@]1(C)CC[C@@]4([H])[C@@]2([H])CC[C@@]5([H])C[C@@](O)(COC)CC[C@]45C.[H][C@@]67CC[C@H](C(=O)CN8C=CN=C8)[C@@]6(C)CC[C@@]9([H])[C@@]7([H])CC[C@@]%10([H])C[C@@](O)(COC)CC[C@]9%10C

InChI

InChIKey=ZXTAEPYFHJTWFZ-OQXVYHCVSA-N
InChI=1S/2C26H40N2O3.C6H8O7/c2*1-24-10-11-26(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/h2*12-13,17-22,30H,4-11,14-16H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t2*18-,19-,20-,21-,22+,24-,25-,26+;/m00./s1

HIDE SMILES / InChI

Molecular Formula C26H40N2O3
Molecular Weight 428.6074
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 8 / 8
E/Z Centers 0
Optical Activity UNSPECIFIED

Molecular Formula C6H8O7
Molecular Weight 192.1235
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 Dec 16 19:06:15 UTC 2023
Edited
by admin
on Sat Dec 16 19:06:15 UTC 2023
Record UNII
67F7P2UN4B
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
POSOVOLONE HEMICITRATE
Common Name English
PREGNAN-20-ONE, 3-HYDROXY-21-(1H-IMIDAZOL-1-YL)-3-(METHOXYMETHYL)-, (3.ALPHA.,5.ALPHA.)-, 2-HYDROXY-1,2,3-PROPANETRICARBOXYLATE (2:1)
Systematic Name English
CO134444 HEMICITRATE
Code English
CO-134444 HEMICITRATE
Code English
Code System Code Type Description
FDA UNII
67F7P2UN4B
Created by admin on Sat Dec 16 19:06:15 UTC 2023 , Edited by admin on Sat Dec 16 19:06:15 UTC 2023
PRIMARY
CAS
2644730-76-5
Created by admin on Sat Dec 16 19:06:15 UTC 2023 , Edited by admin on Sat Dec 16 19:06:15 UTC 2023
PRIMARY
CAS
2410846-51-2
Created by admin on Sat Dec 16 19:06:15 UTC 2023 , Edited by admin on Sat Dec 16 19:06:15 UTC 2023
ALTERNATIVE
PUBCHEM
157010702
Created by admin on Sat Dec 16 19:06:15 UTC 2023 , Edited by admin on Sat Dec 16 19:06:15 UTC 2023
PRIMARY
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