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]-15,21-bis[(1s)-1-hydroxy-2-methylpropyl]-34-[(4-hydroxyphenyl)methyl]-10-methyl-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

C₇₁H₁₁₈N₁₄O₁₉

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)[C@H](C(C)C)O)C(C)C)[C@H](C(C)C)O)[C@@H](C)CC

InChI

InChI=1S/C71H118N14O19/c1-15-18-19-20-21-23-43-33-51(91)78-53(38(10)16-2)65(98)83-57(60(93)37(8)9)68(101)79-52(35(4)5)64(97)82-56(59(92)36(6)7)67(100)75-45(29-30-49(72)89)70(103)84(14)58(39(11)17-3)69(102)77-47(34-50(73)90)62(95)81-55(41(13)87)71(104)85-31-22-24-48(85)63(96)76-46(32-42-25-27-44(88)28-26-42)61(94)80-54(40(12)86)66(99)74-43/h25-28,35-41,43,45-48,52-60,86-88,92-93H,15-24,29-34H2,1-14H3,(H2,72,89)(H2,73,90)(H,74,99)(H,75,100)(H,76,96)(H,77,102)(H,78,91)(H,79,101)(H,80,94)(H,81,95)(H,82,97)(H,83,98)/t38-,39-,40+,41+,43-,45-,46+,47+,48-,52-,53-,54-,55-,56+,57+,58-,59-,60-/m0/s1

InChIKey

CXHYEHUINNQHBL-HAFGRPCVSA-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]-15,21-bis[(1S)-1-hydroxy-2-methylpropyl]-34-[(4-hydroxyphenyl)methyl]-10-methyl-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 171990262