[mdha-gsh7]mc-lr

Structural Information

Molecular Formula

C₅₉H₉₁N₁₃O₁₈S

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)CC(C)C)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/C59H91N13O18S/c1-30(2)24-41-54(82)71-48(58(88)89)34(6)50(78)68-39(16-13-23-63-59(61)62)53(81)67-38(19-17-31(3)25-32(4)44(90-9)26-36-14-11-10-12-15-36)33(5)49(77)69-40(57(86)87)20-22-46(74)72(8)43(55(83)65-35(7)51(79)70-41)29-91-28-42(52(80)64-27-47(75)76)66-45(73)21-18-37(60)56(84)85/h10-12,14-15,17,19,25,30,32-35,37-44,48H,13,16,18,20-24,26-29,60H2,1-9H3,(H,64,80)(H,65,83)(H,66,73)(H,67,81)(H,68,78)(H,69,77)(H,70,79)(H,71,82)(H,75,76)(H,84,85)(H,86,87)(H,88,89)(H4,61,62,63)/b19-17+,31-25+/t32-,33-,34-,35+,37-,38-,39-,40+,41-,42-,43?,44-,48+/m0/s1

InChIKey

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

Related CIDs

• CID 155802378