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Details

Stereochemistry ABSOLUTE
Molecular Formula C31H50O4
Molecular Weight 486.7263
Optical Activity UNSPECIFIED
Defined Stereocenters 9 / 9
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of HEDERAGENIN METHYL ESTER

SMILES

COC(=O)[C@]12CCC(C)(C)C[C@H]1C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC2

InChI

InChIKey=PLMKQQMDOMTZGG-HDUSDABTSA-N
InChI=1S/C31H50O4/c1-26(2)14-16-31(25(34)35-7)17-15-29(5)20(21(31)18-26)8-9-23-27(3)12-11-24(33)28(4,19-32)22(27)10-13-30(23,29)6/h8,21-24,32-33H,9-19H2,1-7H3/t21-,22+,23+,24-,27-,28-,29+,30+,31-/m0/s1

HIDE SMILES / InChI

Molecular Formula C31H50O4
Molecular Weight 486.7263
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 9 / 9
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Mon Mar 31 21:07:51 GMT 2025
Edited
by admin
on Mon Mar 31 21:07:51 GMT 2025
Record UNII
3M463IF95D
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
CAULOSAPOGENIN, METHYL ESTER
Preferred Name English
HEDERAGENIN METHYL ESTER
MI  
Common Name English
OLEAN-12-EN-28-OIC ACID, 3.BETA.,23-DIHYDROXY-, METHYL ESTER
Common Name English
METHYL HEDERAGENATE
Common Name English
HEDERAGENIN METHYL ESTER [MI]
Common Name English
METHYL HEDERAGENIN
Common Name English
OLEAN-12-EN-28-OIC ACID, 3,23-DIHYDROXY-, METHYL ESTER, (3.BETA.,4.ALPHA.)-
Common Name English
Code System Code Type Description
PUBCHEM
11752118
Created by admin on Mon Mar 31 21:07:51 GMT 2025 , Edited by admin on Mon Mar 31 21:07:51 GMT 2025
PRIMARY
EPA CompTox
DTXSID80170290
Created by admin on Mon Mar 31 21:07:51 GMT 2025 , Edited by admin on Mon Mar 31 21:07:51 GMT 2025
PRIMARY
MERCK INDEX
m5929
Created by admin on Mon Mar 31 21:07:51 GMT 2025 , Edited by admin on Mon Mar 31 21:07:51 GMT 2025
PRIMARY Merck Index
CAS
17736-04-8
Created by admin on Mon Mar 31 21:07:51 GMT 2025 , Edited by admin on Mon Mar 31 21:07:51 GMT 2025
PRIMARY
FDA UNII
3M463IF95D
Created by admin on Mon Mar 31 21:07:51 GMT 2025 , Edited by admin on Mon Mar 31 21:07:51 GMT 2025
PRIMARY