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Details

Stereochemistry ABSOLUTE
Molecular Formula C30H48O5
Molecular Weight 488.7003
Optical Activity UNSPECIFIED
Defined Stereocenters 13 / 13
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of CIMIGENOL

SMILES

C[C@]1([H])C[C@]2([H])[C@@]([H])(C(C)(C)O)O[C@]3([C@@]1([H])[C@@]4(C)CC[C@]56C[C@]76CC[C@@]([H])(C(C)(C)[C@]7([H])CC[C@@]5([H])[C@]4(C)[C@@]3([H])O)O)O2

InChI

InChIKey=CNBHUROFMYCHGI-IEUUZZHOSA-N
InChI=1S/C30H48O5/c1-16-14-17-22(25(4,5)33)35-30(34-17)21(16)26(6)12-13-29-15-28(29)11-10-20(31)24(2,3)18(28)8-9-19(29)27(26,7)23(30)32/h16-23,31-33H,8-15H2,1-7H3/t16-,17-,18+,19+,20+,21-,22+,23-,26-,27-,28-,29+,30+/m1/s1

HIDE SMILES / InChI

Molecular Formula C30H48O5
Molecular Weight 488.7003
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 12 / 13
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

PubMed

PubMed

TitleDatePubMed
Two new cyclolanostanol xylosides from the aerial parts of Cimicifuga dahurica.
2002 Oct
Growth inhibitory activity of extracts and compounds from Cimicifuga species on human breast cancer cells.
2008 Jun
Substance Class Chemical
Created
by admin
on Sat Jun 26 14:53:22 UTC 2021
Edited
by admin
on Sat Jun 26 14:53:22 UTC 2021
Record UNII
SN559V4Y83
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
CIMIGENOL
MI  
Common Name English
CIMIGENOL [MI]
Common Name English
(3.BETA.,15.ALPHA.,16.ALPHA.,23R,24S)-16,23:16,24-DIEPOXY-9,19-CYCLOLANOSTANE-3,15,25-TRIOL
Systematic Name English
9,19-CYCLOLANOSTANE-3,15,25-TRIOL, 16,23:16,24-DIEPOXY-, (3.BETA.,15.ALPHA.,16.ALPHA.,23R,24S)-
Systematic Name English
Code System Code Type Description
EPA CompTox
3779-59-7
Created by admin on Sat Jun 26 14:53:22 UTC 2021 , Edited by admin on Sat Jun 26 14:53:22 UTC 2021
PRIMARY
PUBCHEM
16020000
Created by admin on Sat Jun 26 14:53:22 UTC 2021 , Edited by admin on Sat Jun 26 14:53:22 UTC 2021
PRIMARY
MERCK INDEX
M3554
Created by admin on Sat Jun 26 14:53:22 UTC 2021 , Edited by admin on Sat Jun 26 14:53:22 UTC 2021
PRIMARY Merck Index
FDA UNII
SN559V4Y83
Created by admin on Sat Jun 26 14:53:22 UTC 2021 , Edited by admin on Sat Jun 26 14:53:22 UTC 2021
PRIMARY
CAS
3779-59-7
Created by admin on Sat Jun 26 14:53:22 UTC 2021 , Edited by admin on Sat Jun 26 14:53:22 UTC 2021
PRIMARY
Related Record Type Details
PARENT -> CONSTITUENT ALWAYS PRESENT