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 ABSOLUTE
Molecular Formula C47H71NO12
Molecular Weight 842.0661
Optical Activity ( - )
Defined Stereocenters 20 / 20
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of Azaspiracid

SMILES

C[C@H]1CN[C@]2(C[C@H]3O[C@]9(CC(=C)[C@H]4O[C@@](O)([C@@H](O)[C@@H]5C[C@H]6O[C@@]7(CC[C@]8(CC=C[C@H](O8)\C=C\CCC(O)=O)O7)[C@H](C)C[C@H]6O5)[C@H](C)C[C@@H]4C)C[C@@H](C)C[C@H](O9)[C@H]3O2)[C@@H](C)C1

InChI

InChIKey=BVZWTQCTAVYACS-KMOFIGAKSA-N
InChI=1S/C47H71NO12/c1-26-18-36-41-38(24-45(58-41)30(5)17-27(2)25-48-45)56-44(22-26,55-36)23-29(4)40-28(3)19-32(7)47(52,59-40)42(51)37-21-35-34(53-37)20-31(6)46(57-35)16-15-43(60-46)14-10-12-33(54-43)11-8-9-13-39(49)50/h8,10-12,26-28,30-38,40-42,48,51-52H,4,9,13-25H2,1-3,5-7H3,(H,49,50)/b11-8+/t26-,27+,28-,30-,31+,32+,33+,34+,35+,36?,37-,38+,40-,41+,42-,43-,44-,45-,46+,47+/m0/s1

HIDE SMILES / InChI

Molecular Formula C47H71NO12
Molecular Weight 842.0661
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 20 / 20
E/Z Centers 1
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Record UNII
L7T6T5J56J
Record Status Validated (UNII)
Record Version