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Details

Stereochemistry EPIMERIC
Molecular Formula C53H75ClN6O15S
Molecular Weight 1103.712
Optical Activity UNSPECIFIED
Defined Stereocenters 11 / 12
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of LYSINE-EMTANSINE

SMILES

CO[C@@H]1\C=C\C=C(C)\CC2=CC(N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSC3CC(=O)N(C[C@H]4CC[C@@H](CC4)C(=O)NCCCC[C@H](N)C(O)=O)C3=O)[C@]5(C)O[C@H]5[C@H](C)[C@@H]6C[C@@]1(O)NC(=O)O6)=C(Cl)C(OC)=C2

InChI

InChIKey=UBRZDBDIKWWPEN-OZFINKIESA-N
InChI=1S/C53H75ClN6O15S/c1-29-12-11-14-40(72-8)53(70)27-38(73-51(69)57-53)30(2)46-52(4,75-46)41(26-43(62)59(6)36-23-33(22-29)24-37(71-7)45(36)54)74-50(68)31(3)58(5)42(61)19-21-76-39-25-44(63)60(48(39)65)28-32-15-17-34(18-16-32)47(64)56-20-10-9-13-35(55)49(66)67/h11-12,14,23-24,30-32,34-35,38-41,46,70H,9-10,13,15-22,25-28,55H2,1-8H3,(H,56,64)(H,57,69)(H,66,67)/b14-11+,29-12+/t30-,31+,32-,34-,35+,38+,39?,40-,41+,46+,52+,53+/m1/s1

HIDE SMILES / InChI

Molecular Formula C53H75ClN6O15S
Molecular Weight 1103.712
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry EPIMERIC
Additional Stereochemistry No
Defined Stereocenters 11 / 12
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Record UNII
6E9CC1P9UA
Record Status Validated (UNII)
Record Version