6-[2-[(3s,6r,9s,12r,15s,18r,21s)-21-[[(2s,3s)-2-[[(2r)-2-[[(2s)-2-[[(4r)-2-[(1s,2s)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-[(2s)-butan-2-yl]-9-(1h-imidazol-5-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclopentacos-6-yl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Structural Information

Molecular Formula

C₇₂H₁₁₁N₁₇O₂₂S

SMILES

CC[C@H](C)[C@H]1C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)NCCCC[C@@H](C(=O)N[C@@H](C(=O)N1)CCCN)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CSC(=N2)[C@H]([C@@H](C)CC)N)CC(=O)N)CC(=O)OC3C(C(C(C(O3)C(=O)O)O)O)O)CC4=CN=CN4)CC5=CC=CC=C5

InChI

InChI=1S/C72H111N17O22S/c1-9-35(6)52(75)70-87-48(32-112-70)67(105)82-43(26-34(4)5)63(101)80-42(22-23-50(91)92)62(100)89-53(36(7)10-2)68(106)81-40-20-15-16-25-77-59(97)46(29-49(74)90)84-66(104)47(30-51(93)110-72-57(96)55(94)56(95)58(111-72)71(108)109)85-65(103)45(28-39-31-76-33-78-39)83-64(102)44(27-38-18-13-12-14-19-38)86-69(107)54(37(8)11-3)88-61(99)41(21-17-24-73)79-60(40)98/h12-14,18-19,31,33-37,40-48,52-58,72,94-96H,9-11,15-17,20-30,32,73,75H2,1-8H3,(H2,74,90)(H,76,78)(H,77,97)(H,79,98)(H,80,101)(H,81,106)(H,82,105)(H,83,102)(H,84,104)(H,85,103)(H,86,107)(H,88,99)(H,89,100)(H,91,92)(H,108,109)/t35-,36-,37-,40-,41+,42+,43-,44+,45-,46-,47+,48-,52-,53-,54-,55?,56?,57?,58?,72?/m0/s1

InChIKey

NMXCSCWQFZWZPJ-SLQZDQSHSA-N

Compound name

6-[2-[(3S,6R,9S,12R,15S,18R,21S)-21-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(4R)-2-[(1S,2S)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-[(2S)-butan-2-yl]-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclopentacos-6-yl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Related CIDs

• CID 170455277