3-[(3s,6r,9s,12s,15r,18s,21r,24s,28s,31s,34r,37s)-6-(2-amino-2-oxoethyl)-9,24-bis[(2s)-butan-2-yl]-28-heptyl-3,31-bis[(1r)-1-hydroxyethyl]-21-[(1s)-1-hydroxy-2-methylpropyl]-34-[(4-hydroxyphenyl)methyl]-10-methyl-15-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,30,33,36-dodecaoxo-18-propan-2-yl-1,4,7,10,13,16,19,22,25,29,32,35-dodecazabicyclo[35.3.0]tetracontan-12-yl]propanamide

Structural Information

Molecular Formula

C₇₁H₁₁₈N₁₄O₁₈

SMILES

CCCCCCC[C@H]1CC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)[C@@H](C)O)CC3=CC=C(C=C3)O)[C@@H](C)O)CC(=O)N)[C@@H](C)CC)C)CCC(=O)N)CC(C)C)C(C)C)[C@H](C(C)C)O)[C@@H](C)CC

InChI

InChI=1S/C71H118N14O18/c1-15-18-19-20-21-23-44-34-53(91)79-55(39(10)16-2)66(98)83-58(60(92)38(8)9)68(100)80-54(37(6)7)65(97)77-47(32-36(4)5)61(93)75-46(29-30-51(72)89)70(102)84(14)59(40(11)17-3)69(101)78-49(35-52(73)90)63(95)82-57(42(13)87)71(103)85-31-22-24-50(85)64(96)76-48(33-43-25-27-45(88)28-26-43)62(94)81-56(41(12)86)67(99)74-44/h25-28,36-42,44,46-50,54-60,86-88,92H,15-24,29-35H2,1-14H3,(H2,72,89)(H2,73,90)(H,74,99)(H,75,93)(H,76,96)(H,77,97)(H,78,101)(H,79,91)(H,80,100)(H,81,94)(H,82,95)(H,83,98)/t39-,40-,41+,42+,44-,46-,47+,48+,49+,50-,54-,55-,56-,57-,58+,59-,60-/m0/s1

InChIKey

QYDAKIJPWRKNRQ-QLOMYIBASA-N

Compound name

3-[(3S,6R,9S,12S,15R,18S,21R,24S,28S,31S,34R,37S)-6-(2-amino-2-oxoethyl)-9,24-bis[(2S)-butan-2-yl]-28-heptyl-3,31-bis[(1R)-1-hydroxyethyl]-21-[(1S)-1-hydroxy-2-methylpropyl]-34-[(4-hydroxyphenyl)methyl]-10-methyl-15-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,30,33,36-dodecaoxo-18-propan-2-yl-1,4,7,10,13,16,19,22,25,29,32,35-dodecazabicyclo[35.3.0]tetracontan-12-yl]propanamide

Related CIDs

• CID 171990407