[mdha-gsh7]mc-rr

Structural Information

Molecular Formula

C₅₉H₉₂N₁₆O₁₈S

SMILES

C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C)CCCN=C(N)N)C(=O)O)C)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C

InChI

InChI=1S/C59H92N16O18S/c1-30(25-31(2)43(93-7)26-35-13-9-8-10-14-35)17-19-37-32(3)48(80)73-40(56(89)90)20-22-45(77)75(6)42(29-94-28-41(51(83)67-27-46(78)79)69-44(76)21-18-36(60)55(87)88)54(86)68-34(5)50(82)72-39(16-12-24-66-59(63)64)53(85)74-47(57(91)92)33(4)49(81)71-38(52(84)70-37)15-11-23-65-58(61)62/h8-10,13-14,17,19,25,31-34,36-43,47H,11-12,15-16,18,20-24,26-29,60H2,1-7H3,(H,67,83)(H,68,86)(H,69,76)(H,70,84)(H,71,81)(H,72,82)(H,73,80)(H,74,85)(H,78,79)(H,87,88)(H,89,90)(H,91,92)(H4,61,62,65)(H4,63,64,66)/b19-17+,30-25+/t31-,32-,33-,34+,36-,37-,38-,39-,40+,41-,42?,43-,47+/m0/s1

InChIKey

OWQLCSFYIFFJLC-YBCHMKSDSA-N

Compound name

(5R,8S,11R,12S,15S,18S,19S,22R)-2-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylmethyl]-8,15-bis[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid

Related CIDs

• CID 155802255