- 51 of 51 defined stereocentres
(4S)-4-[[2-[[(1R,6R,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42R,47R,50S,53S,56S,59S,62S,65S,68S,71S,74R,77S,80S,83S,88R)-88-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-4-carboxy-butanoyl]amino]-5-oxo-pentanoyl]amino]-6-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-phenyl-propanoyl]amino]-3-methyl-butanoyl]amino]-4-oxo-butanoyl]amino]-5-oxo-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methyl-pentanoyl]amino]-47-[[(1S)-3-amino-1-carboxy-3-oxo-propyl]carbamoyl]-53-(2-amino-2-oxo-ethyl)-62-(3-amino-3-oxo-propyl)-24,56-bis(2-carboxyethyl)-83-[(1R)-1-hydroxyethyl]-12,71,80-tris(hydroxymethyl)-33,50,65-tris[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-18,30,36,59,68-pentaisobutyl-21,39-diisopropyl-27-methyl-77-[(1S)-1-methylpropyl]-7,10,13,16,19,22,25,28,31,34,37,40,49,52,55,58,61,64,67,70,73,76,79,82,85,87-hexacosaoxo-3,4,44,45,90,91-hexathia-8,11,14,17,20,23,26,29,32,35,38,41,48,51,54,57,60,63,66,69,72,75,78,81,84,86-hexacosazabicyclo[72.11.7]dononacontane-42-carbonyl]amino]acetyl]amino]-5-[[(1S)-1-[[2-[[(1S)-2-[[(1S)-2-[[(1S)-2-[[(1S,2R)-1-[(2S)-2-[[(1S)-5-amino-1-[[(1S)-1-carboxy-2-hydroxy-ethyl]carbamoyl]pentyl]carbamoyl]pyrrolidine-1-carbonyl]-2-hydroxy-propyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-1-benzyl-2-oxo-ethyl]amino]-1-benzyl-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]amino]-5-oxo-pentanoic acid
[H]/N=C(\N)/NCCC[C@@H](C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc3ccc(cc3)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]5CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]6CSSC[C@@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)N[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](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N5)C(C)C)CC(C)C)Cc7ccc(cc7)O)CC(C)C)C)CCC(=O)O)C(C)C)CC(C)C)Cc8cnc[nH]8)CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc9cnc[nH]9)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc1ccccc1)N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N6)[C@@H](C)CC)CO)[C@@H](C)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)CN)CO)CC(C)C)Cc1ccc(cc1)O)CCC(=O)N)CC(C)C)CCC(=O)O)CC(=O)N)Cc1ccc(cc1)O)C(=O)N[C@@H](CC(=O)N)C(=O)O
InChI=1S/C256H381N65O77S6/c1-28-131(23)205(313-193(338)103-258)251(392)317-204(130(21)22)247(388)287-158(74-81-200(348)349)217(358)281-155(70-77-189(262)334)221(362)308-183-116-402-403-117-184-242(383)304-177(110-323)239(380)293-161(87-123(7)8)224(365)294-167(94-139-52-60-145(328)61-53-139)227(368)282-153(68-75-187(260)332)218(359)289-160(86-122(5)6)222(363)284-157(73-80-199(346)347)220(361)301-173(100-190(263)335)234(375)297-169(96-141-56-64-147(330)65-57-141)230(371)309-182(241(382)303-175(254(395)396)102-192(265)337)115-401-400-114-181(213(354)272-106-194(339)277-152(71-78-197(342)343)216(357)280-150(50-41-83-270-256(266)267)211(352)271-107-195(340)278-165(92-137-45-35-31-36-46-137)226(367)296-166(93-138-47-37-32-38-48-138)229(370)298-170(97-142-58-66-148(331)67-59-142)237(378)320-208(135(27)327)253(394)321-84-42-51-186(321)245(386)285-151(49-39-40-82-257)215(356)306-179(112-325)255(397)398)311-249(390)203(129(19)20)316-235(376)163(89-125(11)12)291-228(369)168(95-140-54-62-146(329)63-55-140)295-223(364)159(85-121(3)4)288-209(350)133(25)276-214(355)156(72-79-198(344)345)286-246(387)202(128(17)18)315-236(377)164(90-126(13)14)292-232(373)172(99-144-105-269-120-275-144)300-238(379)176(109-322)279-196(341)108-273-212(353)180(113-399-404-118-185(310-243(183)384)244(385)319-207(134(26)326)252(393)305-178(111-324)240(381)318-206(132(24)29-2)250(391)312-184)307-225(366)162(88-124(9)10)290-231(372)171(98-143-104-268-119-274-143)299-219(360)154(69-76-188(261)333)283-233(374)174(101-191(264)336)302-248(389)201(127(15)16)314-210(351)149(259)91-136-43-33-30-34-44-136/h30-38,43-48,52-67,104-105,119-135,149-186,201-208,322-331H,28-29,39-42,49-51,68-103,106-118,257-259H2,1-27H3,(H2,260,332)(H2,261,333)(H2,262,334)(H2,263,335)(H2,264,336)(H2,265,337)(H,268,274)(H,269,275)(H,271,352)(H,272,354)(H,273,353)(H,276,355)(H,277,339)(H,278,340)(H,279,341)(H,280,357)(H,281,358)(H,282,368)(H,283,374)(H,284,363)(H,285,386)(H,286,387)(H,287,388)(H,288,350)(H,289,359)(H,290,372)(H,291,369)(H,292,373)(H,293,380)(H,294,365)(H,295,364)(H,296,367)(H,297,375)(H,298,370)(H,299,360)(H,300,379)(H,301,361)(H,302,389)(H,303,382)(H,304,383)(H,305,393)(H,306,356)(H,307,366)(H,308,362)(H,309,371)(H,310,384)(H,311,390)(H,312,391)(H,313,338)(H,314,351)(H,315,377)(H,316,376)(H,317,392)(H,318,381)(H,319,385)(H,320,378)(H,342,343)(H,344,345)(H,346,347)(H,348,349)(H,395,396)(H,397,398)(H4,266,267,270)/t131-,132-,133-,134+,135+,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-,201-,202-,203-,204-,205-,206-,207-,208-/m0/s1
HHMSPIAOYISBOU-IYQBICMXSA-N
CSID:34992168, http://www.chemspider.com/Chemical-Structure.34992168.html (accessed 19:56, Mar 28, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
No predicted properties have been calculated for this compound.
Click to predict properties on the Chemicalize site
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