U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C85H146N26O21.ClH
Molecular Weight 1904.691
Optical Activity UNSPECIFIED
Defined Stereocenters 18 / 18
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ALTERNATIVE DEFINITION for [TERTOMOTIDE HYDROCHLORIDE]

SMILES

Cl.CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCC(O)=O)[C@@H](C)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(O)=O

InChI

InChIKey=FUJCIASHZNRRQI-DCQNZPEUSA-N
InChI=1S/C85H146N26O21.ClH/c1-12-47(8)65(81(130)111-38-22-30-63(111)78(127)102-56(82(131)132)25-16-17-33-86)108-75(124)60(42-51-23-14-13-15-24-51)106-71(120)53(26-18-34-94-83(88)89)99-72(121)58(40-45(4)5)104-70(119)54(27-19-35-95-84(90)91)100-76(125)61(43-112)107-79(128)66(50(11)113)109-74(123)59(41-46(6)7)105-73(122)57(39-44(2)3)103-68(117)49(10)98-77(126)62-29-21-37-110(62)80(129)55(28-20-36-96-85(92)93)101-67(116)48(9)97-69(118)52(87)31-32-64(114)115;/h13-15,23-24,44-50,52-63,65-66,112-113H,12,16-22,25-43,86-87H2,1-11H3,(H,97,118)(H,98,126)(H,99,121)(H,100,125)(H,101,116)(H,102,127)(H,103,117)(H,104,119)(H,105,122)(H,106,120)(H,107,128)(H,108,124)(H,109,123)(H,114,115)(H,131,132)(H4,88,89,94)(H4,90,91,95)(H4,92,93,96);1H/t47-,48-,49-,50+,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,65-,66-;/m0./s1

HIDE SMILES / InChI

Approval Year