Antibiotic a-21978 c(sub 3)

Structural Information

Molecular Formula

C₇₅H₁₀₇N₁₇O₂₆

SMILES

CCC(C)CCCCCCCCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]3[C@H](OC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC3=O)CCCN)CC(=O)O)C)CC(=O)O)CO)[C@H](C)CC(=O)O)CC(=O)C4=CC=CC=C4N)C

InChI

InChI=1S/C75H107N17O26/c1-6-37(2)18-11-9-7-8-10-12-24-56(96)84-47(27-41-33-79-45-22-16-14-19-42(41)45)69(111)87-48(29-55(78)95)70(112)89-51(32-62(105)106)71(113)92-64-40(5)118-75(117)52(28-54(94)43-20-13-15-21-44(43)77)90-74(116)63(38(3)26-59(99)100)91-72(114)53(36-93)85-58(98)34-80-66(108)49(30-60(101)102)86-65(107)39(4)82-68(110)50(31-61(103)104)88-67(109)46(23-17-25-76)83-57(97)35-81-73(64)115/h13-16,19-22,33,37-40,46-53,63-64,79,93H,6-12,17-18,23-32,34-36,76-77H2,1-5H3,(H2,78,95)(H,80,108)(H,81,115)(H,82,110)(H,83,97)(H,84,96)(H,85,98)(H,86,107)(H,87,111)(H,88,109)(H,89,112)(H,90,116)(H,91,114)(H,92,113)(H,99,100)(H,101,102)(H,103,104)(H,105,106)/t37?,38-,39-,40-,46+,47+,48+,49+,50+,51+,52+,53-,63+,64+/m1/s1

InChIKey

GCVWJWJCDFNQKJ-XAJPNWJESA-N

Compound name

(3S)-3-[[(2S)-4-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-(10-methyldodecanoylamino)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid

Related CIDs

• CID 16132067