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Details

Stereochemistry ABSOLUTE
Molecular Formula C27H43NO2.C2H4O2
Molecular Weight 473.6878
Optical Activity UNSPECIFIED
Defined Stereocenters 12 / 12
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of RUBIJERVINE ACETATE

SMILES

CC(O)=O.[H][C@]12CC[C@H](C)CN1[C@@]3([H])C[C@@]4([H])[C@]5([H])CC=C6C[C@@H](O)CC[C@]6(C)[C@@]5([H])C[C@H](O)[C@]4(C)[C@@]3([H])[C@@H]2C

InChI

InChIKey=JKTBPRAEUMJFCB-VSLCWLCYSA-N
InChI=1S/C27H43NO2.C2H4O2/c1-15-5-8-22-16(2)25-23(28(22)14-15)12-21-19-7-6-17-11-18(29)9-10-26(17,3)20(19)13-24(30)27(21,25)4;1-2(3)4/h6,15-16,18-25,29-30H,5,7-14H2,1-4H3;1H3,(H,3,4)/t15-,16+,18-,19+,20-,21-,22+,23-,24-,25-,26-,27+;/m0./s1

HIDE SMILES / InChI

Molecular Formula C2H4O2
Molecular Weight 60.052
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula C27H43NO2
Molecular Weight 413.6358
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 11 / 12
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Fri Dec 15 16:47:50 GMT 2023
Edited
by admin
on Fri Dec 15 16:47:50 GMT 2023
Record UNII
T7550W2KIA
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
RUBIJERVINE ACETATE
Common Name English
SOLANID-5-ENE-3,12-DIOL, (3.BETA.,12.ALPHA.)-, ACETATE (SALT)
Systematic Name English
Code System Code Type Description
FDA UNII
T7550W2KIA
Created by admin on Fri Dec 15 16:47:50 GMT 2023 , Edited by admin on Fri Dec 15 16:47:50 GMT 2023
PRIMARY
EPA CompTox
DTXSID70993152
Created by admin on Fri Dec 15 16:47:50 GMT 2023 , Edited by admin on Fri Dec 15 16:47:50 GMT 2023
PRIMARY
PUBCHEM
3038459
Created by admin on Fri Dec 15 16:47:50 GMT 2023 , Edited by admin on Fri Dec 15 16:47:50 GMT 2023
PRIMARY
CAS
72361-01-4
Created by admin on Fri Dec 15 16:47:50 GMT 2023 , Edited by admin on Fri Dec 15 16:47:50 GMT 2023
PRIMARY
Related Record Type Details
ACTIVE MOIETY