Cas no 12584-83-7 (Cobrotoxin)

Cobrotoxin structure
Cobrotoxin structure
Product Name:Cobrotoxin
CAS No:12584-83-7
MF:C277H443N97O98S8
MW:6956.59246659279
CID:214490
PubChem ID:16132280
Update Time:2025-04-19

Cobrotoxin Chemical and Physical Properties

Names and Identifiers

    • COBRATOXIN
    • Cobra Neurotoxin Proteins
    • ALPHA-COBRATOXIN FROM NAJA ATRA
    • 11103-42-7
    • 12584-83-7
    • Cobrotoxin (reduced)
    • UNII-M9RL1JF99O
    • M9RL1JF99O
    • Cobrotoxin
    • Inchi： 1S/C277H443N97O98S8/c1-17-121(7)207(261(461)339-156(62-69-203(411)412)235(435)364-208(122(8)18-2)262(462)349-165(90-190(288)395)244(444)360-179(114-478)255(455)361-180(115-479)256(456)367-213(127(13)383)266(466)370-212(126(12)382)265(465)351-168(94-205(415)416)246(446)333-148(44-31-77-309-276(299)300)228(428)357-177(112-476)254(454)347-164(89-189(287)394)243(443)352-169(271(471)472)92-192(290)397)362-199(404)104-316-220(420)162(87-187(285)392)345-225(425)145(39-23-26-72-280)338-260(460)206(120(5)6)363-250(450)173(108-378)356-257(457)182-46-33-79-373(182)269(469)181(116-480)325-198(403)102-317-222(422)174(109-473)323-196(401)101-315-218(418)141(40-27-73-305-272(291)292)327-230(430)155(61-68-202(409)410)340-263(463)210(124(10)380)365-233(433)149(45-32-78-310-277(301)302)334-237(437)157(82-131-48-52-136(387)53-49-131)322-195(400)100-314-219(419)142(41-28-74-306-273(293)294)328-240(440)160(85-134-96-303-117-319-134)343-247(447)167(93-204(413)414)348-227(427)147(43-30-76-308-275(297)298)332-239(439)159(84-133-95-311-140-36-20-19-35-138(133)140)342-226(426)146(42-29-75-307-274(295)296)330-223(423)143(37-21-24-70-278)329-224(424)144(38-22-25-71-279)331-238(438)158(83-132-50-54-137(388)55-51-132)341-252(452)178(113-477)359-245(445)166(91-191(289)396)350-264(464)211(125(11)381)366-234(434)150(59-66-200(405)406)321-194(399)99-312-193(398)98-313-221(421)170(105-375)353-251(451)175(110-474)324-197(402)103-318-259(459)209(123(9)379)369-268(468)215(129(15)385)371-267(467)214(128(14)384)368-258(458)183-47-34-80-374(183)270(470)216(130(16)386)372-236(436)153(58-65-186(284)391)337-248(448)171(106-376)355-249(449)172(107-377)354-231(431)152(57-64-185(283)390)335-229(429)151(56-63-184(282)389)336-242(442)163(88-188(286)393)346-241(441)161(86-135-97-304-118-320-135)344-253(453)176(111-475)358-232(432)154(60-67-201(407)408)326-217(417)139(281)81-119(3)4/h19-20,35-36,48-55,95-97,117-130,139,141-183,206-216,311,375-388,473-480H,17-18,21-34,37-47,56-94,98-116,278-281H2,1-16H3,(H2,282,389)(H2,283,390)(H2,284,391)(H2,285,392)(H2,286,393)(H2,287,394)(H2,288,395)(H2,289,396)(H2,290,397)(H,303,319)(H,304,320)(H,312,398)(H,313,421)(H,314,419)(H,315,418)(H,316,420)(H,317,422)(H,318,459)(H,321,399)(H,322,400)(H,323,401)(H,324,402)(H,325,403)(H,326,417)(H,327,430)(H,328,440)(H,329,424)(H,330,423)(H,331,438)(H,332,439)(H,333,446)(H,334,437)(H,335,429)(H,336,442)(H,337,448)(H,338,460)(H,339,461)(H,340,463)(H,341,452)(H,342,426)(H,343,447)(H,344,453)(H,345,425)(H,346,441)(H,347,454)(H,348,427)(H,349,462)(H,350,464)(H,351,465)(H,352,443)(H,353,451)(H,354,431)(H,355,449)(H,356,457)(H,357,428)(H,358,432)(H,359,445)(H,360,444)(H,361,455)(H,362,404)(H,363,450)(H,364,435)(H,365,433)(H,366,434)(H,367,456)(H,368,458)(H,369,468)(H,370,466)(H,371,467)(H,372,436)(H,405,406)(H,407,408)(H,409,410)(H,411,412)(H,413,414)(H,415,416)(H,471,472)(H4,291,292,305)(H4,293,294,306)(H4,295,296,307)(H4,297,298,308)(H4,299,300,309)(H4,301,302,310)/t121-,122-,123+,124+,125+,126+,127+,128+,129+,130+,139-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168-,169-,170-,171-,172-,173-,174-,175-,176-,177-,178-,179-,180-,181-,182-,183-,206-,207-,208-,209-,210-,211-,212-,213-,214-,215-,216-/m0/s1
    • InChI Key： BVGLZNQZEYAYBJ-QWZQWHGGSA-N
    • SMILES： SC[C@@H](C(N1CCC[C@H]1C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(NCC(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)O)CC(N)=O)=O)CC(N)=O)=O)CS)=O)CCCNC(=N)N)=O)CC(=O)O)=O)[C@@H](C)O)=O)[C@@H](C)O)=O)CS)=O)CS)=O)CC(N)=O)=O)[C@@H](C)CC)=O)CCC(=O)O)=O)[C@@H](C)CC)=O)=O)CC(N)=O)=O)CCCCN)=O)C(C)C)=O)CO)=O)=O)NC(CNC([C@H](CS)NC(CNC([C@H](CCCNC(=N)N)NC([C@H](CCC(=O)O)NC([C@H]([C@@H](C)O)NC([C@H](CCCNC(=N)N)NC([C@H](CC1C=CC(=CC=1)O)NC(CNC([C@H](CCCNC(=N)N)NC([C@H](CC1=CN=CN1)NC([C@H](CC(=O)O)NC([C@H](CCCNC(=N)N)NC([C@H](CC1=CNC2C=CC=CC1=2)NC([C@H](CCCNC(=N)N)NC([C@H](CCCCN)NC([C@H](CCCCN)NC([C@H](CC1C=CC(=CC=1)O)NC([C@H](CS)NC([C@H](CC(N)=O)NC([C@H]([C@@H](C)O)NC([C@H](CCC(=O)O)NC(CNC(CNC([C@H](CO)NC([C@H](CS)NC(CNC([C@H]([C@@H](C)O)NC([C@H]([C@@H](C)O)NC([C@H]([C@@H](C)O)NC([C@@H]1CCCN1C([C@H]([C@@H](C)O)NC([C@H](CCC(N)=O)NC([C@H](CO)NC([C@H](CO)NC([C@H](CCC(N)=O)NC([C@H](CCC(N)=O)NC([C@H](CC(N)=O)NC([C@H](CC1=CN=CN1)NC([C@H](CS)NC([C@H](CCC(=O)O)NC([C@H](CC(C)C)N)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O

Computed Properties

  • Exact Mass: 6949.0229
  • Monoisotopic Mass: 6952.042866
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 122
  • Hydrogen Bond Acceptor Count: 116
  • Heavy Atom Count: 480
  • Rotatable Bond Count: 237
  • Complexity: 18100
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 65
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 3250
  • XLogP3: -50.6

Experimental Properties

  • PSA: 3229.58000000001

Cobrotoxin Security Information

  • WGK Germany：3
  • RTECS：GG4220000
  • Storage Condition：?20°C

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