Bi-cd4m9-ms

Structural Information

Molecular Formula

C₂₇₆H₄₅₄N₈₈O₇₈S₁₄

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)CCCCCC(=O)NCCOCCOCCNC(=O)CCCCCN6C(=O)CC(C6=O)NC(=O)[C@H](CS)NC(=O)CNC(=O)CNC(=O)[C@@H]7CCCN7C(=O)CNC(=O)[C@@H]8CSSC[C@H]9C(=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]2CSSC[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)N8)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC2=O)C)CO)CC2=CC=CC=C2)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N9)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/C276H454N88O78S14/c1-137(2)91-167-229(397)305-113-211(379)319-157(57-37-41-73-277)235(403)353-191-129-447-445-125-155(281)227(395)335-179(103-203(285)371)253(421)343-173(97-143(13)14)245(413)315-149(23)223(391)327-161(61-47-77-297-273(287)288)239(407)355-197-135-455-451-131-193(359-251(419)177(101-153-53-31-27-32-54-153)345-255(423)183(119-365)323-215(383)111-303-221(389)147(21)313-261(191)429)263(431)317-151(25)225(393)351-189(127-449-453-133-195(357-241(409)163(63-49-79-299-275(291)292)329-249(417)175(99-145(17)18)341-243(411)165(333-267(197)435)69-71-201(283)369)265(433)331-159(59-39-43-75-279)237(405)349-185(121-367)257(425)339-169(93-139(5)6)231(399)307-115-213(381)321-171(95-141(9)10)247(415)337-167)233(401)311-117-219(387)361-85-51-65-199(361)269(437)309-107-207(375)301-109-209(377)325-187(123-443)259(427)347-181-105-217(385)363(271(181)439)83-45-29-35-67-205(373)295-81-87-441-89-90-442-88-82-296-206(374)68-36-30-46-84-364-218(386)106-182(272(364)440)348-260(428)188(124-444)326-210(378)110-302-208(376)108-310-270(438)200-66-52-86-362(200)220(388)118-312-234(402)190-128-450-454-134-196-266(434)332-160(60-40-44-76-280)238(406)350-186(122-368)258(426)340-170(94-140(7)8)232(400)308-116-214(382)322-172(96-142(11)12)248(416)338-168(92-138(3)4)230(398)306-114-212(380)320-158(58-38-42-74-278)236(404)354-192-130-448-446-126-156(282)228(396)336-180(104-204(286)372)254(422)344-174(98-144(15)16)246(414)316-150(24)224(392)328-162(62-48-78-298-274(289)290)240(408)356-198(268(436)334-166(70-72-202(284)370)244(412)342-176(100-146(19)20)250(418)330-164(242(410)358-196)64-50-80-300-276(293)294)136-456-452-132-194(264(432)318-152(26)226(394)352-190)360-252(420)178(102-154-55-33-28-34-56-154)346-256(424)184(120-366)324-216(384)112-304-222(390)148(22)314-262(192)430/h27-28,31-34,53-56,137-152,155-200,365-368,443-444H,29-30,35-52,57-136,277-282H2,1-26H3,(H2,283,369)(H2,284,370)(H2,285,371)(H2,286,372)(H,295,373)(H,296,374)(H,301,375)(H,302,376)(H,303,389)(H,304,390)(H,305,397)(H,306,398)(H,307,399)(H,308,400)(H,309,437)(H,310,438)(H,311,401)(H,312,402)(H,313,429)(H,314,430)(H,315,413)(H,316,414)(H,317,431)(H,318,432)(H,319,379)(H,320,380)(H,321,381)(H,322,382)(H,323,383)(H,324,384)(H,325,377)(H,326,378)(H,327,391)(H,328,392)(H,329,417)(H,330,418)(H,331,433)(H,332,434)(H,333,435)(H,334,436)(H,335,395)(H,336,396)(H,337,415)(H,338,416)(H,339,425)(H,340,426)(H,341,411)(H,342,412)(H,343,421)(H,344,422)(H,345,423)(H,346,424)(H,347,427)(H,348,428)(H,349,405)(H,350,406)(H,351,393)(H,352,394)(H,353,403)(H,354,404)(H,355,407)(H,356,408)(H,357,409)(H,358,410)(H,359,419)(H,360,420)(H4,287,288,297)(H4,289,290,298)(H4,291,292,299)(H4,293,294,300)/t147-,148-,149-,150-,151-,152-,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-,184-,185-,186-,187-,188-,189-,190-,191-,192-,193-,194-,195-,196-,197-,198-,199-,200-/m0/s1

InChIKey

BIWKLCKVQCJLIN-PWCLBARDSA-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-[6-[2-[2-[2-[6-[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]hexanoylamino]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-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 16197786