Keyword(s): Human Neurotoxin
Molecule Category Free-form
UNII 3A7MX9B7E8
EPA CompTox DTXSID10897241

Structure

InChI Key QWKNGDWCZWKGME-NPHAJLTCSA-N
Smiles CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C(CC)CC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CCSC)C(=O)NC(CS)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CCCN)C(=O)NC(CCCCN)C(N)=O
InChI
InChI=1S/C106H180N34O23S5/c1-11-56(7)83(137-93(151)68(32-24-39-118-106(115)116)126-97(155)73(45-80(112)141)130-101(159)78(53-167)136-98(156)74(46-81(113)142)131-100(158)77(52-166)135-94(152)70(42-55(5)6)128-87(145)58(9)111)103(161)138-84(57(8)12-2)104(162)139-85(59(13-3)14-4)105(163)140-40-25-33-79(140)102(160)132-72(44-61-48-117-54-121-61)96(154)127-69(34-41-168-10)92(150)134-76(51-165)99(157)129-71(43-60-47-119-63-27-16-15-26-62(60)63)95(153)125-66(29-18-21-36-108)90(148)124-67(30-19-22-37-109)91(149)133-75(50-164)88(146)120-49-82(143)122-65(31-23-38-110)89(147)123-64(86(114)144)28-17-20-35-107/h15-16,26-27,47-48,54-59,64-79,83-85,119,164-167H,11-14,17-25,28-46,49-53,107-111H2,1-10H3,(H2,112,141)(H2,113,142)(H2,114,144)(H,117,121)(H,120,146)(H,122,143)(H,123,147)(H,124,148)(H,125,153)(H,126,155)(H,127,154)(H,128,145)(H,129,157)(H,130,159)(H,131,158)(H,132,160)(H,133,149)(H,134,150)(H,135,152)(H,136,156)(H,137,151)(H,138,161)(H,139,162)(H4,115,116,118)/t56-,57-,58-,64?,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76?,77-,78-,79-,83-,84-,85-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C106H180N34O23S5
Molecular Weight 2457.26
AlogP 11.64
Hydrogen Bond Acceptor 35.0
Hydrogen Bond Donor 39.0
Number of Rotational Bond 83.0
Polar Surface Area 1008.23
Heavy Atoms 168.0

Cross References

Resources Reference
CAS NUMBER 58694-52-3
NORMAN SUSDAT
FDA SRS 3A7MX9B7E8