ZICONOTIDE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 7I64C51O16
EPA CompTox DTXSID60883174

Structure

InChI Key BPKIMPVREBSLAJ-QTBYCLKRSA-N
Smiles [H]/N=C(/N)NCCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CSSC[C@H]2C(=O)N[C@H]3CSSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC3=O)[C@@H](C)O)CO)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CC(=O)O)Cc4ccc(cc4)O)CCSC)CC(C)C)CCCN/C(=N[H])/N)CO)CCCCN)C)CCCCN)CCCCN)N)C(=O)N)CCCCN)CO
InChI
InChI=1S/C102H172N36O32S7/c1-50(2)34-63-91(161)127-62(26-33-171-5)90(160)129-64(35-53-22-24-54(143)25-23-53)92(162)130-65(36-78(148)149)93(163)135-72-48-175-173-45-69(80(108)150)133-86(156)58(18-8-12-29-105)121-76(146)39-117-85(155)66(41-139)131-88(158)61(21-15-32-114-102(111)112)126-96(166)70-46-176-177-47-71(97(167)132-68(43-141)95(165)125-60(87(157)128-63)20-14-31-113-101(109)110)134-89(159)59(19-9-13-30-106)123-81(151)51(3)119-74(144)37-115-83(153)56(16-6-10-27-103)120-75(145)38-116-84(154)57(17-7-11-28-104)124-82(152)55(107)44-172-174-49-73(137-98(72)168)99(169)138-79(52(4)142)100(170)118-40-77(147)122-67(42-140)94(164)136-70/h22-25,50-52,55-73,79,139-143H,6-21,26-49,103-107H2,1-5H3,(H2,108,150)(H,115,153)(H,116,154)(H,117,155)(H,118,170)(H,119,144)(H,120,145)(H,121,146)(H,122,147)(H,123,151)(H,124,152)(H,125,165)(H,126,166)(H,127,161)(H,128,157)(H,129,160)(H,130,162)(H,131,158)(H,132,167)(H,133,156)(H,134,159)(H,135,163)(H,136,164)(H,137,168)(H,138,169)(H,148,149)(H4,109,110,113)(H4,111,112,114)/t51-,52+,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,79-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C102H172N36O32S7
Molecular Weight 2637.1
AlogP 5.0
Hydrogen Bond Acceptor 45.0
Hydrogen Bond Donor 43.0
Number of Rotational Bond 38.0
Polar Surface Area 1218.59
Heavy Atoms 177.0

Cross References

Resources Reference
CAS NUMBER 107452-89-1
NORMAN SUSDAT
FDA SRS 7I64C51O16
PubChem 16135415
ChemSpider 17291932.0
CONTENTS