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

Details

Stereochemistry ABSOLUTE
Molecular Formula C36H38O8
Molecular Weight 598.6821
Optical Activity UNSPECIFIED
Defined Stereocenters 8 / 8
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of TINYATOXIN

SMILES

[H][C@]12O[C@]4(CC3=CC=CC=C3)O[C@]1(C[C@@H](C)[C@]5(O4)[C@]6([H])C=C(C)C(=O)[C@@]6(O)CC(COC(=O)CC7=CC=C(O)C=C7)=C[C@@]25[H])C(C)=C

InChI

InChIKey=WWZMXEIBZCEIFB-ACAXUWNGSA-N
InChI=1S/C36H38O8/c1-21(2)34-17-23(4)36-28(32(34)42-35(43-34,44-36)19-25-8-6-5-7-9-25)15-26(18-33(40)29(36)14-22(3)31(33)39)20-41-30(38)16-24-10-12-27(37)13-11-24/h5-15,23,28-29,32,37,40H,1,16-20H2,2-4H3/t23-,28+,29-,32-,33-,34-,35-,36-/m1/s1

HIDE SMILES / InChI

Molecular Formula C36H38O8
Molecular Weight 598.6821
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 8 / 8
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Record UNII
WN080Z1OL0
Record Status Validated (UNII)
Record Version