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Details

Stereochemistry EPIMERIC
Molecular Formula C37H60NO4
Molecular Weight 582.8766
Optical Activity UNSPECIFIED
Defined Stereocenters 9 / 10
E/Z Centers 0
Charge 1

SHOW SMILES / InChI
Structure of ROXOLONIUM

SMILES

[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]3(C)C2=CC(=O)[C@]4([H])[C@@]5(C)CC[C@H](O)C(C)(C)[C@]5([H])CC[C@@]34C)C(=O)OCC6CCC[N+]6(C)C

InChI

InChIKey=SMSOHXZTTQRSQA-QAJMKSIDSA-N
InChI=1S/C37H60NO4/c1-32(2)28-12-15-37(7)30(35(28,5)14-13-29(32)40)27(39)21-25-26-22-34(4,17-16-33(26,3)18-19-36(25,37)6)31(41)42-23-24-11-10-20-38(24,8)9/h21,24,26,28-30,40H,10-20,22-23H2,1-9H3/q+1/t24?,26-,28-,29-,30+,33+,34-,35-,36+,37+/m0/s1

HIDE SMILES / InChI

Molecular Formula C37H59NO4
Molecular Weight 581.8687
Charge 0
Count
Stereochemistry MIXED
Additional Stereochemistry No
Defined Stereocenters 9 / 10
E/Z Centers 0
Optical Activity UNSPECIFIED

Substance Class Chemical
Created
by admin
on Fri Dec 15 17:41:00 GMT 2023
Edited
by admin
on Fri Dec 15 17:41:00 GMT 2023
Record UNII
45055Y1X5K
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
ROXOLONIUM
Common Name English
ROXOLONIUM CATION
Common Name English
ROXOLONIUM ION
Common Name English
OLEAN-12-EN-29-OIC ACID, 3-HYDROXY-11-OXO-, (1,1-DIMETHYLPYRROLIDINIUM-2-YL)METHYL ESTER, (3.BETA.,20.BETA.)-
Systematic Name English
Code System Code Type Description
PUBCHEM
3085049
Created by admin on Fri Dec 15 17:41:00 GMT 2023 , Edited by admin on Fri Dec 15 17:41:00 GMT 2023
PRIMARY
FDA UNII
45055Y1X5K
Created by admin on Fri Dec 15 17:41:00 GMT 2023 , Edited by admin on Fri Dec 15 17:41:00 GMT 2023
PRIMARY
CAS
53862-79-6
Created by admin on Fri Dec 15 17:41:00 GMT 2023 , Edited by admin on Fri Dec 15 17:41:00 GMT 2023
PRIMARY
Related Record Type Details
ACTIVE MOIETY