[mdha-gsh7]mc-yr

Structural Information

Molecular Formula

C₆₂H₈₉N₁₃O₁₉S

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)CC2=CC=C(C=C2)O)C(=O)O)C)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC3=CC=CC=C3)OC)/C

InChI

InChI=1S/C62H89N13O19S/c1-32(26-33(2)47(94-7)28-37-12-9-8-10-13-37)15-21-41-34(3)52(81)72-43(60(90)91)22-24-49(78)75(6)46(31-95-30-45(55(84)67-29-50(79)80)69-48(77)23-20-40(63)59(88)89)58(87)68-36(5)54(83)73-44(27-38-16-18-39(76)19-17-38)57(86)74-51(61(92)93)35(4)53(82)71-42(56(85)70-41)14-11-25-66-62(64)65/h8-10,12-13,15-19,21,26,33-36,40-47,51,76H,11,14,20,22-25,27-31,63H2,1-7H3,(H,67,84)(H,68,87)(H,69,77)(H,70,85)(H,71,82)(H,72,81)(H,73,83)(H,74,86)(H,79,80)(H,88,89)(H,90,91)(H,92,93)(H4,64,65,66)/b21-15+,32-26+/t33-,34-,35-,36+,40-,41-,42-,43+,44-,45-,46?,47-,51+/m0/s1

InChIKey

CKZRRTHAVWEPNI-ZXQDSRFFSA-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]-8-[(4-hydroxyphenyl)methyl]-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 155802013