Bi-cd4m9-ls

Structural Information

Molecular Formula

C₂₉₂H₄₈₀N₉₀O₈₀S₁₄

SMILES

C[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]2CSSC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@@H](NC2=O)C)C(=O)NCC(=O)N4CCC[C@H]4C(=O)NCC(=O)NCC(=O)N[C@@H](CS)C(=O)NC5CC(=O)N(C5=O)CC6CCC(CC6)C(=O)NCCCCCC(=O)NCCOCCOCCNC(=O)CCCCCNC(=O)C7CCC(CC7)CN8C(=O)CC(C8=O)NC(=O)[C@H](CS)NC(=O)CNC(=O)CNC(=O)[C@@H]9CCCN9C(=O)CNC(=O)[C@@H]2CSSC[C@H]4C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H]5CSSC[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](CSSC[C@@H](C(=O)N[C@H](C(=O)N2)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC5=O)C)CO)CC2=CC=CC=C2)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N4)CCCNC(=N)N)CC(C)C)CCC(=O)N)CCCNC(=N)N)C)CC(C)C)CC(=O)N)N)CCCCN)CC(C)C)CC(C)C)CC(C)C)CO)CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N3)CCCNC(=N)N)C)CC(C)C)CC(=O)N)N)C(=O)N1)CCCCN)CC(C)C)CC(C)C)CC(C)C)CO)CCCCN)CCCNC(=N)N)CC(C)C)CCC(=O)N)CC1=CC=CC=C1)CO

InChI

InChI=1S/C292H480N90O80S14/c1-147(2)99-181-245(417)323-121-225(397)337-171(57-37-41-81-293)251(423)371-205-139-467-465-135-169(297)243(415)353-193(111-217(301)389)269(441)361-187(105-153(13)14)261(433)333-159(23)237(409)345-175(61-47-87-315-289(303)304)255(427)373-211-145-475-471-141-207(377-267(439)191(109-163-53-31-27-32-54-163)363-271(443)197(129-383)341-229(401)119-321-235(407)157(21)331-277(205)449)279(451)335-161(25)239(411)369-203(137-469-473-143-209(375-257(429)177(63-49-89-317-291(307)308)347-265(437)189(107-155(17)18)359-259(431)179(351-283(211)455)77-79-215(299)387)281(453)349-173(59-39-43-83-295)253(425)367-199(131-385)273(445)357-183(101-149(5)6)247(419)325-123-227(399)339-185(103-151(9)10)263(435)355-181)249(421)329-125-233(405)379-93-51-65-213(379)285(457)327-115-221(393)319-117-223(395)343-201(133-463)275(447)365-195-113-231(403)381(287(195)459)127-165-69-73-167(74-70-165)241(413)313-85-45-29-35-67-219(391)311-91-95-461-97-98-462-96-92-312-220(392)68-36-30-46-86-314-242(414)168-75-71-166(72-76-168)128-382-232(404)114-196(288(382)460)366-276(448)202(134-464)344-224(396)118-320-222(394)116-328-286(458)214-66-52-94-380(214)234(406)126-330-250(422)204-138-470-474-144-210-282(454)350-174(60-40-44-84-296)254(426)368-200(132-386)274(446)358-184(102-150(7)8)248(420)326-124-228(400)340-186(104-152(11)12)264(436)356-182(100-148(3)4)246(418)324-122-226(398)338-172(58-38-42-82-294)252(424)372-206-140-468-466-136-170(298)244(416)354-194(112-218(302)390)270(442)362-188(106-154(15)16)262(434)334-160(24)238(410)346-176(62-48-88-316-290(305)306)256(428)374-212(284(456)352-180(78-80-216(300)388)260(432)360-190(108-156(19)20)266(438)348-178(258(430)376-210)64-50-90-318-292(309)310)146-476-472-142-208(280(452)336-162(26)240(412)370-204)378-268(440)192(110-164-55-33-28-34-56-164)364-272(444)198(130-384)342-230(402)120-322-236(408)158(22)332-278(206)450/h27-28,31-34,53-56,147-162,165-214,383-386,463-464H,29-30,35-52,57-146,293-298H2,1-26H3,(H2,299,387)(H2,300,388)(H2,301,389)(H2,302,390)(H,311,391)(H,312,392)(H,313,413)(H,314,414)(H,319,393)(H,320,394)(H,321,407)(H,322,408)(H,323,417)(H,324,418)(H,325,419)(H,326,420)(H,327,457)(H,328,458)(H,329,421)(H,330,422)(H,331,449)(H,332,450)(H,333,433)(H,334,434)(H,335,451)(H,336,452)(H,337,397)(H,338,398)(H,339,399)(H,340,400)(H,341,401)(H,342,402)(H,343,395)(H,344,396)(H,345,409)(H,346,410)(H,347,437)(H,348,438)(H,349,453)(H,350,454)(H,351,455)(H,352,456)(H,353,415)(H,354,416)(H,355,435)(H,356,436)(H,357,445)(H,358,446)(H,359,431)(H,360,432)(H,361,441)(H,362,442)(H,363,443)(H,364,444)(H,365,447)(H,366,448)(H,367,425)(H,368,426)(H,369,411)(H,370,412)(H,371,423)(H,372,424)(H,373,427)(H,374,428)(H,375,429)(H,376,430)(H,377,439)(H,378,440)(H4,303,304,315)(H4,305,306,316)(H4,307,308,317)(H4,309,310,318)/t157-,158-,159-,160-,161-,162-,165?,166?,167?,168?,169-,170-,171-,172-,173-,174-,175-,176-,177-,178-,179-,180-,181-,182-,183-,184-,185-,186-,187-,188-,189-,190-,191-,192-,193-,194-,195?,196?,197-,198-,199-,200-,201-,202-,203-,204-,205-,206-,207-,208-,209-,210-,211-,212-,213-,214-/m0/s1

InChIKey

HFBPGWFTEHYJMB-IPFJOWFFSA-N

Compound name

(1R,4S,7R,12R,15S,18S,21S,27S,30S,36S,39R,44R,47S,50S,53S,56S,59R,66S,69S,75S,80S,83S,86S)-44-amino-N-[2-[(2S)-2-[[2-[[2-[[(2R)-1-[[1-[[4-[[6-[2-[2-[2-[6-[[4-[[3-[[(2R)-2-[[2-[[2-[[(2S)-1-[2-[[(1R,4S,7R,12R,15S,18S,21S,27S,30S,36S,39R,44R,47S,50S,53S,56S,59R,66S,69S,75S,80S,83S,86S)-44-amino-15,36-bis(4-aminobutyl)-47-(2-amino-2-oxoethyl)-80-(3-amino-3-oxopropyl)-66-benzyl-56,86-bis(3-carbamimidamidopropyl)-18,69-bis(hydroxymethyl)-4,53,75-trimethyl-21,27,30,50,83-pentakis(2-methylpropyl)-2,5,13,16,19,22,25,28,31,34,37,45,48,51,54,57,65,68,71,74,77,78,81,84,87-pentacosaoxo-9,10,41,42,61,62-hexathia-3,6,14,17,20,23,26,29,32,35,38,46,49,52,55,58,64,67,70,73,76,79,82,85,88-pentacosazatricyclo[37.24.14.1112,59]octaoctacontane-7-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexanecarbonyl]amino]hexanoylamino]ethoxy]ethoxy]ethylamino]-6-oxohexyl]carbamoyl]cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-15,36-bis(4-aminobutyl)-47-(2-amino-2-oxoethyl)-80-(3-amino-3-oxopropyl)-66-benzyl-56,86-bis(3-carbamimidamidopropyl)-18,69-bis(hydroxymethyl)-4,53,75-trimethyl-21,27,30,50,83-pentakis(2-methylpropyl)-2,5,13,16,19,22,25,28,31,34,37,45,48,51,54,57,65,68,71,74,77,78,81,84,87-pentacosaoxo-9,10,41,42,61,62-hexathia-3,6,14,17,20,23,26,29,32,35,38,46,49,52,55,58,64,67,70,73,76,79,82,85,88-pentacosazatricyclo[37.24.14.1112,59]octaoctacontane-7-carboxamide

Related CIDs

• CID 16197787