Schembl29711099

Structural Information

Molecular Formula

C₆₅H₁₀₃N₁₃O₂₁

SMILES

CCC(C)/C=C(\C)/C=C\C(C(C)(C(=O)NCC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H]([C@H](C)N)C(=O)N[C@@H]([C@@H](C)[C@@H](C)C(=O)N)C(=O)N[C@@H]1[C@H](OC(=O)[C@@H]2CCCCN2C(=O)C(NC(=O)[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](NC1=O)COC)C)[C@@H](C)O)C(C3=CC=C(C=C3)O)OC)C(C)C)O)O

InChI

InChI=1S/C65H103N13O21/c1-15-31(4)26-32(5)19-24-43(82)65(12,96)64(95)69-28-45(84)72-48(37(10)79)59(90)74-47(35(8)66)58(89)73-46(33(6)34(7)54(67)85)57(88)76-50-52(30(2)3)99-63(94)42-18-16-17-25-78(42)62(93)51(53(98-14)39-20-22-40(81)23-21-39)77-60(91)49(38(11)80)75-55(86)36(9)70-44(83)27-68-56(87)41(29-97-13)71-61(50)92/h19-24,26,30-31,33-38,41-43,46-53,79-82,96H,15-18,25,27-29,66H2,1-14H3,(H2,67,85)(H,68,87)(H,69,95)(H,70,83)(H,71,92)(H,72,84)(H,73,89)(H,74,90)(H,75,86)(H,76,88)(H,77,91)/b24-19-,32-26+/t31?,33-,34+,35-,36-,37+,38+,41+,42-,43?,46-,47-,48+,49+,50+,51?,52+,53?,65?/m0/s1

InChIKey

HQVFHDUBRNXXHV-YDLOXJEOSA-N

Compound name

(2R,3S,4S)-4-[[(2S,3S)-3-amino-2-[[(2R,3R)-2-[[2-[[(4Z,6E)-2,3-dihydroxy-2,6,8-trimethyldeca-4,6-dienoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-N'-[(6R,9S,15R,18R,19R,22S)-6-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)-methoxymethyl]-15-(methoxymethyl)-9-methyl-2,5,8,11,14,17,21-heptaoxo-19-propan-2-yl-20-oxa-1,4,7,10,13,16-hexazabicyclo[20.4.0]hexacosan-18-yl]-2,3-dimethylpentanediamide

Related CIDs

• CID 6475362