Bi-cd4m9-ss

Structural Information

Molecular Formula

C₂₆₆H₄₃₆N₈₆O₇₇S₁₄

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)CCOCCOCCOCCN6C(=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/C266H436N86O77S14/c1-129(2)83-159-219(383)293-105-201(365)307-149(51-33-37-65-267)225(389)341-183-121-434-432-117-147(271)217(381)323-171(95-195(275)359)243(407)331-165(89-135(13)14)235(399)303-141(23)213(377)315-153(55-41-69-285-263(277)278)229(393)343-189-127-442-438-123-185(347-241(405)169(93-145-47-29-27-30-48-145)333-245(409)175(111-353)311-205(369)103-291-211(375)139(21)301-251(183)415)253(417)305-143(25)215(379)339-181(119-436-440-125-187(345-231(395)155(57-43-71-287-265(281)282)317-239(403)167(91-137(17)18)329-233(397)157(321-257(189)421)61-63-193(273)357)255(419)319-151(53-35-39-67-269)227(391)337-177(113-355)247(411)327-161(85-131(5)6)221(385)295-107-203(367)309-163(87-133(9)10)237(401)325-159)223(387)299-109-209(373)349-73-45-59-191(349)259(423)297-99-197(361)289-101-199(363)313-179(115-430)249(413)335-173-97-207(371)351(261(173)425)75-77-427-79-81-429-82-80-428-78-76-352-208(372)98-174(262(352)426)336-250(414)180(116-431)314-200(364)102-290-198(362)100-298-260(424)192-60-46-74-350(192)210(374)110-300-224(388)182-120-437-441-126-188-256(420)320-152(54-36-40-68-270)228(392)338-178(114-356)248(412)328-162(86-132(7)8)222(386)296-108-204(368)310-164(88-134(11)12)238(402)326-160(84-130(3)4)220(384)294-106-202(366)308-150(52-34-38-66-268)226(390)342-184-122-435-433-118-148(272)218(382)324-172(96-196(276)360)244(408)332-166(90-136(15)16)236(400)304-142(24)214(378)316-154(56-42-70-286-264(279)280)230(394)344-190(258(422)322-158(62-64-194(274)358)234(398)330-168(92-138(19)20)240(404)318-156(232(396)346-188)58-44-72-288-266(283)284)128-443-439-124-186(254(418)306-144(26)216(380)340-182)348-242(406)170(94-146-49-31-28-32-50-146)334-246(410)176(112-354)312-206(370)104-292-212(376)140(22)302-252(184)416/h27-32,47-50,129-144,147-192,353-356,430-431H,33-46,51-128,267-272H2,1-26H3,(H2,273,357)(H2,274,358)(H2,275,359)(H2,276,360)(H,289,361)(H,290,362)(H,291,375)(H,292,376)(H,293,383)(H,294,384)(H,295,385)(H,296,386)(H,297,423)(H,298,424)(H,299,387)(H,300,388)(H,301,415)(H,302,416)(H,303,399)(H,304,400)(H,305,417)(H,306,418)(H,307,365)(H,308,366)(H,309,367)(H,310,368)(H,311,369)(H,312,370)(H,313,363)(H,314,364)(H,315,377)(H,316,378)(H,317,403)(H,318,404)(H,319,419)(H,320,420)(H,321,421)(H,322,422)(H,323,381)(H,324,382)(H,325,401)(H,326,402)(H,327,411)(H,328,412)(H,329,397)(H,330,398)(H,331,407)(H,332,408)(H,333,409)(H,334,410)(H,335,413)(H,336,414)(H,337,391)(H,338,392)(H,339,379)(H,340,380)(H,341,389)(H,342,390)(H,343,393)(H,344,394)(H,345,395)(H,346,396)(H,347,405)(H,348,406)(H4,277,278,285)(H4,279,280,286)(H4,281,282,287)(H4,283,284,288)/t139-,140-,141-,142-,143-,144-,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-,184-,185-,186-,187-,188-,189-,190-,191-,192-/m0/s1

InChIKey

KFXGEIVPXZIHOO-WCUPFSSQSA-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-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethyl]-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 16197785