U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C28H38O5
Molecular Weight 454.5983
Optical Activity UNSPECIFIED
Defined Stereocenters 9 / 9
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of WITHACOAGIN

SMILES

[H][C@@]12CC[C@]([H])([C@@](C)(O)[C@@]3([H])CC(C)=C(C)C(=O)O3)[C@@]1(C)CC[C@@]4([H])[C@@]2([H])C=C[C@@]5(O)CC=CC(=O)[C@]45C

InChI

InChIKey=UYRXFMXVVKNLDH-VHXUWDKCSA-N
InChI=1S/C28H38O5/c1-16-15-23(33-24(30)17(16)2)27(5,31)21-9-8-19-18-10-14-28(32)12-6-7-22(29)26(28,4)20(18)11-13-25(19,21)3/h6-7,10,14,18-21,23,31-32H,8-9,11-13,15H2,1-5H3/t18-,19-,20-,21-,23+,25-,26-,27+,28-/m0/s1

HIDE SMILES / InChI

Approval Year

Name Type Language
WITHACOAGIN
Common Name English
(+)-WITHACOAGIN
Common Name English
ERGOSTA-2,6,24-TRIEN-26-OIC ACID, 5,20,22-TRIHYDROXY-1-OXO-, .DELTA.-LACTONE, (5.ALPHA.,22R)-
Systematic Name English
Code System Code Type Description
PUBCHEM
14236709
Created by admin on Sat Dec 16 10:56:47 GMT 2023 , Edited by admin on Sat Dec 16 10:56:47 GMT 2023
PRIMARY
FDA UNII
P6T7X0Q5M9
Created by admin on Sat Dec 16 10:56:47 GMT 2023 , Edited by admin on Sat Dec 16 10:56:47 GMT 2023
PRIMARY
CAS
119539-81-0
Created by admin on Sat Dec 16 10:56:47 GMT 2023 , Edited by admin on Sat Dec 16 10:56:47 GMT 2023
PRIMARY