A-21978 c(sub 2)

Structural Information

Molecular Formula

C₇₄H₁₀₅N₁₇O₂₆

SMILES

C[C@@H]1[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O1)CC(=O)C2=CC=CC=C2N)[C@H](C)CC(=O)O)CO)CC(=O)O)C)CC(=O)O)CCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)CCCCCCCCC(C)C

InChI

InChI=1S/C74H105N17O26/c1-36(2)17-10-8-6-7-9-11-23-55(95)83-46(26-40-32-78-44-21-15-13-18-41(40)44)68(110)86-47(28-54(77)94)69(111)88-50(31-61(104)105)70(112)91-63-39(5)117-74(116)51(27-53(93)42-19-12-14-20-43(42)76)89-73(115)62(37(3)25-58(98)99)90-71(113)52(35-92)84-57(97)33-79-65(107)48(29-59(100)101)85-64(106)38(4)81-67(109)49(30-60(102)103)87-66(108)45(22-16-24-75)82-56(96)34-80-72(63)114/h12-15,18-21,32,36-39,45-52,62-63,78,92H,6-11,16-17,22-31,33-35,75-76H2,1-5H3,(H2,77,94)(H,79,107)(H,80,114)(H,81,109)(H,82,96)(H,83,95)(H,84,97)(H,85,106)(H,86,110)(H,87,108)(H,88,111)(H,89,115)(H,90,113)(H,91,112)(H,98,99)(H,100,101)(H,102,103)(H,104,105)/t37-,38-,39-,45+,46+,47+,48+,49+,50+,51+,52-,62+,63+/m1/s1

InChIKey

YSHHVIQRKLLKJS-HDCUDCHLSA-N

Compound name

(3S)-3-[[(2S)-4-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-(10-methylundecanoylamino)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 16132068