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

Details

Stereochemistry ABSOLUTE
Molecular Formula C27H34O5
Molecular Weight 438.5559
Optical Activity UNSPECIFIED
Defined Stereocenters 7 / 7
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of SCOPADULCIC ACID B

SMILES

[H][C@@]12C[C@@H](OC(=O)C3=CC=CC=C3)[C@@]4([H])[C@@](C)(CCC[C@]4(C)[C@]15CC[C@@](C)(C5)C(=O)C2)C(O)=O

InChI

InChIKey=DQBAMWXMUCSBLO-VSQBJKSGSA-N
InChI=1S/C27H34O5/c1-24-12-13-27(16-24)18(15-20(24)28)14-19(32-22(29)17-8-5-4-6-9-17)21-25(2,23(30)31)10-7-11-26(21,27)3/h4-6,8-9,18-19,21H,7,10-16H2,1-3H3,(H,30,31)/t18-,19+,21-,24-,25+,26-,27-/m0/s1

HIDE SMILES / InChI

Approval Year