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 C53H85NO20
Molecular Weight 1056.2367
Optical Activity UNSPECIFIED
Defined Stereocenters 22 / 23
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of NYSTATIN A3

SMILES

C[C@@H]1OC(C[C@@H](O)[C@H]1O)O[C@@H]2[C@@H](C)\C=C\C=C\CC\C=C\C=C\C=C\C=C\[C@@H](C[C@@H]3O[C@@](O)(C[C@H](O)[C@H]3C(O)=O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@@H](C)[C@@H]2C)O[C@@H]4O[C@H](C)[C@@H](O)[C@H](N)[C@@H]4O

InChI

InChIKey=IKYMLQOHQLVORI-PLAPNZKPSA-N
InChI=1S/C53H85NO20/c1-29-18-16-14-12-10-8-6-7-9-11-13-15-17-19-37(72-52-49(65)46(54)48(64)33(5)71-52)25-42-45(51(66)67)41(61)28-53(68,74-42)27-40(60)38(58)21-20-34(55)22-35(56)23-36(57)24-43(62)69-31(3)30(2)50(29)73-44-26-39(59)47(63)32(4)70-44/h6-7,9,11-19,29-42,44-50,52,55-61,63-65,68H,8,10,20-28,54H2,1-5H3,(H,66,67)/b7-6+,11-9+,14-12+,15-13+,18-16+,19-17+/t29-,30-,31-,32-,33+,34+,35+,36+,37-,38+,39+,40+,41-,42-,44?,45+,46-,47-,48+,49-,50+,52-,53+/m0/s1

HIDE SMILES / InChI

Molecular Formula C53H85NO20
Molecular Weight 1056.2367
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry EPIMERIC
Additional Stereochemistry No
Defined Stereocenters 22 / 23
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Record UNII
ZGT9EY838C
Record Status Validated (UNII)
Record Version