U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS
This repository is under review for potential modification in compliance with Administration directives.

Details

Stereochemistry EPIMERIC
Molecular Formula C31H30O13S
Molecular Weight 642.627
Optical Activity UNSPECIFIED
Defined Stereocenters 10 / 11
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of TENIPOSIDE ORTHOQUINONE

SMILES

COC1C=C(CC(=O)C1=O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](O[C@@H]4O[C@@H]5CO[C@H](O[C@H]5[C@H](O)[C@H]4O)C6=CC=CS6)C7=CC8=C(OCO8)C=C27

InChI

InChIKey=HVLNQESLXPFFBM-YSRYGXPXSA-N
InChI=1S/C31H30O13S/c1-37-19-6-12(5-16(32)24(19)33)22-13-7-17-18(41-11-40-17)8-14(13)27(15-9-38-29(36)23(15)22)43-31-26(35)25(34)28-20(42-31)10-39-30(44-28)21-3-2-4-45-21/h2-4,6-8,15,19-20,22-23,25-28,30-31,34-35H,5,9-11H2,1H3/t15-,19?,20+,22+,23-,25+,26+,27+,28+,30+,31-/m0/s1

HIDE SMILES / InChI

Molecular Formula C31H30O13S
Molecular Weight 642.627
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry EPIMERIC
Additional Stereochemistry No
Defined Stereocenters 10 / 11
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Record UNII
Q94DY9ADZ9
Record Status Validated (UNII)
Record Version