Bt1718

Structural Information

Molecular Formula

C₁₅₉H₂₁₈ClN₃₁O₄₇S₅

SMILES

C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C/C=C(/CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@H]1O4)C)OC(=O)[C@H](C)N(C)C(=O)CCSSC(C)CCC(=O)NCCC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N[C@@H](C)C(=O)N[C@H]5CSCC6=CC7=CC(=C6)CSC[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](CSC7)C(=O)N)C(C)(C)C)CC(=O)O)CC8=CC=C(C=C8)O)CC9=CC=CC=C9)CC(=O)O)CCC(=O)O)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC5=O)C)CC(=O)N)CCC(=O)O)CC1=CC=CC3=CC=CC=C31)C)C)\C)OC)(NC(=O)O2)O

InChI

InChI=1S/C159H218ClN31O47S5/c1-85-33-31-40-116(235-25)159(233)68-115(236-156(232)179-159)87(3)139-158(11,238-139)117(67-123(198)191(23)113-61-94(55-85)62-114(234-24)137(113)160)237-155(231)91(7)190(22)122(197)52-54-242-243-86(2)41-48-119(194)163-53-51-121(196)181(13)70-125(200)183(15)72-127(202)185(17)74-129(204)187(19)76-131(206)189(21)78-132(207)188(20)77-130(205)186(18)75-128(203)184(16)73-126(201)182(14)71-124(199)180(12)69-120(195)164-88(4)141(217)176-111-83-240-80-96-56-95-57-97(58-96)81-241-84-112(177-143(219)90(6)165-146(222)106(63-99-38-32-37-98-36-29-30-39-101(98)99)172-144(220)102(46-49-133(208)209)167-149(225)107(64-118(161)193)169-142(218)89(5)166-152(111)228)153(229)168-103(47-50-134(210)211)145(221)173-108(65-135(212)213)150(226)171-104(59-92-34-27-26-28-35-92)147(223)170-105(60-93-42-44-100(192)45-43-93)148(224)174-109(66-136(214)215)151(227)178-138(157(8,9)10)154(230)175-110(140(162)216)82-239-79-95/h26-40,42-45,56-58,61-62,86-91,102-112,115-117,138-139,192,233H,41,46-55,59-60,63-84H2,1-25H3,(H2,161,193)(H2,162,216)(H,163,194)(H,164,195)(H,165,222)(H,166,228)(H,167,225)(H,168,229)(H,169,218)(H,170,223)(H,171,226)(H,172,220)(H,173,221)(H,174,224)(H,175,230)(H,176,217)(H,177,219)(H,178,227)(H,179,232)(H,208,209)(H,210,211)(H,212,213)(H,214,215)/b40-31+,85-33+/t86?,87-,88+,89-,90-,91+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,115+,116-,117+,138-,139+,158+,159+/m1/s1

InChIKey

COJQDZWOCBJJKF-TYRFAYHZSA-N

Compound name

3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34S,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-37-(2-carboxyethyl)-13,22-bis(carboxymethyl)-46-[[(2S)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-[4-[[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]pentanoylamino]propanoyl-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoyl]amino]-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-25-yl]propanoic acid

Related CIDs

• CID 168432171