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 C34H48N2O9
Molecular Weight 628.7529
Optical Activity UNSPECIFIED
Defined Stereocenters 13 / 13
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of AJACINE

SMILES

CCN1C[C@]3(COC(=O)C2=C(NC(C)=O)C=CC=C2)CC[C@H](OC)[C@@]45[C@@H]6C[C@H]7[C@H](OC)[C@@H]6[C@](O)(C[C@@H]7OC)[C@@](O)([C@@H](OC)[C@H]34)[C@@H]15

InChI

InChIKey=NUXFDCYXMLVOFU-AYBRVATOSA-N
InChI=1S/C34H48N2O9/c1-7-36-16-31(17-45-29(38)19-10-8-9-11-22(19)35-18(2)37)13-12-24(42-4)33-21-14-20-23(41-3)15-32(39,25(21)26(20)43-5)34(40,30(33)36)28(44-6)27(31)33/h8-11,20-21,23-28,30,39-40H,7,12-17H2,1-6H3,(H,35,37)/t20-,21-,23+,24+,25-,26+,27-,28+,30+,31+,32-,33+,34-/m1/s1

HIDE SMILES / InChI

Approval Year