2-[2-[(3r,6s,9s,15s,18s,21s,24s,27s,30s)-9,24,27-triisopropyl-6-[(4-methoxyphenyl)methyl]-3,10,16,19,22,28-hexamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-15,18-disec-butyl-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]ethoxycarbonyl]benzoic acid

Structural Information

Molecular Formula

C₆₅H₉₇N₉O₁₆

SMILES

CCC(C)[C@H]1C(=O)NCC(=O)N([C@H](C(=O)N[C@H](C(=O)O[C@@H](C(=O)N2CCCC[C@H]2C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1C)C(C)CC)C)CCOC(=O)C3=CC=CC=C3C(=O)O)C)C(C)C)C(C)C)C)C)CC4=CC=C(C=C4)OC)C(C)C)C

InChI

InChI=1S/C65H97N9O16/c1-18-39(9)53-55(76)66-35-49(75)70(13)51(37(5)6)56(77)67-46(34-42-27-29-43(88-17)30-28-42)65(87)90-41(11)58(79)74-32-23-22-26-48(74)60(81)71(14)52(38(7)8)57(78)68-50(36(3)4)61(82)69(12)47(59(80)73(16)54(40(10)19-2)62(83)72(53)15)31-33-89-64(86)45-25-21-20-24-44(45)63(84)85/h20-21,24-25,27-30,36-41,46-48,50-54H,18-19,22-23,26,31-35H2,1-17H3,(H,66,76)(H,67,77)(H,68,78)(H,84,85)/t39?,40?,41-,46+,47+,48+,50+,51+,52+,53+,54+/m1/s1

InChIKey

HHOAREARHDIKAX-GHVURWHBSA-N

Compound name

2-[2-[(3R,6S,9S,15S,18S,21S,24S,27S,30S)-15,18-di(butan-2-yl)-6-[(4-methoxyphenyl)methyl]-3,10,16,19,22,28-hexamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-9,24,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]ethoxycarbonyl]benzoic acid

Related CIDs

• CID 461381