Cat. No.ANTPRD14045
CAS—
Mol. FormulaC147H242N44O49S2
Mol. Weight3473.946 g/mol
IUPAC(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(4R,7S,10S,13S,16S,19S,22R)-22-acetamido-16-(2-amino-2-oxoethyl)-7-[(1R)-1-hydroxyethyl]-10,19-bis(hydroxymethyl)-13-(2-methylpropyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-[[2-[[(2S)-1-[[2-[[(2S,3R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N2CCC[C@H]2C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O
InChIInChI=1S/C147H242N44O49S2/c1-66(2)46-87(177-141(235)112(71(11)12)185-138(232)101-64-242-241-63-100(163-77(18)201)137(231)182-98(61-194)135(229)176-93(53-106(152)205)132(226)174-91(50-70(9)10)130(224)181-99(62-195)136(230)189-116(75(16)199)144(238)183-101)119(213)159-56-108(207)164-81(26-19-21-41-148)121(215)171-90(49-69(7)8)129(223)180-97(60-193)134(228)169-84(35-38-104(150)203)123(217)167-86(37-40-111(210)211)124(218)173-89(48-68(5)6)128(222)175-92(52-79-55-157-65-162-79)131(225)166-82(27-20-22-42-149)122(216)172-88(47-67(3)4)127(221)168-85(36-39-105(151)204)126(220)188-115(74(15)198)143(237)179-95(51-78-31-33-80(202)34-32-78)145(239)191-45-25-30-103(191)139(233)170-83(28-23-43-158-147(155)156)125(219)187-114(73(14)197)142(236)178-94(54-107(153)206)133(227)186-113(72(13)196)140(234)161-57-109(208)165-96(59-192)120(214)160-58-110(209)184-117(76(17)200)146(240)190-44-24-29-102(190)118(154)212/h31-34,55,65-76,81-103,112-117,192-200,202H,19-30,35-54,56-64,148-149H2,1-18H3,(H2,150,203)(H2,151,204)(H2,152,205)(H2,153,206)(H2,154,212)(H,157,162)(H,159,213)(H,160,214)(H,161,234)(H,163,201)(H,164,207)(H,165,208)(H,166,225)(H,167,217)(H,168,221)(H,169,228)(H,170,233)(H,171,215)(H,172,216)(H,173,218)(H,174,226)(H,175,222)(H,176,229)(H,177,235)(H,178,236)(H,179,237)(H,180,223)(H,181,224)(H,182,231)(H,183,238)(H,184,209)(H,185,232)(H,186,227)(H,187,219)(H,188,220)(H,189,230)(H,210,211)(H4,155,156,158)/t72-,73-,74-,75-,76-,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,103+,112+,113+,114+,115+,116+,117+/m1/s1
InChI KeyQGLNEPBGBDQPOD-IZPBQQFXSA-N