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 C73H92N14O15S2
Molecular Weight 1469.726
Optical Activity UNSPECIFIED
Defined Stereocenters 7 / 7
E/Z Centers 4
Charge 0

SHOW SMILES / InChI
Structure of LS-301

SMILES

CC1(C)C(=CC=CC=CC=CC2=[N+](CCC([O-])=O)C3=CC=C4C=CC=CC4=C3C2(C)C)N(CCC(=O)N[C@@H]5CSSC[C@H](NC(=O)[C@@H]6CCCN6C(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC5=O)C(=O)N[C@@H](CCCCN)C(O)=O)C7=CC=C8C=CC=CC8=C17

InChI

InChIKey=FFEZUEIKRUQWTE-MYFKLRRKSA-N
InChI=1S/C73H92N14O15S2/c1-72(2)56(25-8-6-5-7-9-26-57-73(3,4)63-46-21-13-11-19-44(46)28-30-54(63)86(57)37-32-60(91)92)85(53-29-27-43-18-10-12-20-45(43)62(53)72)36-31-58(89)80-51-41-103-104-42-52(67(98)81-48(70(101)102)22-14-15-33-74)84-68(99)55-24-17-35-87(55)69(100)50(40-88)83-66(97)49(38-61(93)94)82-65(96)47(23-16-34-77-71(75)76)79-59(90)39-78-64(51)95/h5-13,18-21,25-30,47-52,55,88H,14-17,22-24,31-42,74H2,1-4H3,(H13-,75,76,77,78,79,80,81,82,83,84,89,90,91,92,93,94,95,96,97,98,99,101,102)/t47-,48-,49-,50-,51+,52-,55-/m0/s1

HIDE SMILES / InChI

Molecular Formula C73H92N14O15S2
Molecular Weight 1469.726
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 7 / 7
E/Z Centers 4
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Record UNII
M48HCF27ZE
Record Status Validated (UNII)
Record Version