AVORELIN

140703-49-7

MFCD09837684

C65 H85 N17 O12

1296.49

InChI=1S/C65H85N17O12/c1-5-69-65(67)70-24-10-16-47(64(94)82-25-11-17-54(82)56(66)86)75-58(88)48(26-35(2)3)76-62(92)52(30-43-36(4)73-45-15-9-7-13-42(43)45)80-59(89)49(27-37-18-20-40(84)21-19-37)77-63(93)53(33-83)81-60(90)50(28-38-31-71-44-14-8-6-12-41(38)44)78-61(91)51(29-39-32-68-34-72-39)79-57(87)46-22-23-55(85)74-46/h6-9,12-15,18-21,31-32,34-35,46-54,71,73,83-84H,5,10-11,16-17,22-30,33H2,1-4H3,(H2,66,86)(H,68,72)(H,74,85)(H,75,88)(H,76,92)(H,77,93)(H,78,91)(H,79,87)(H,80,89)(H,81,90)(H3,67,69,70)/t46-,47-,48-,49-,50-,51-,52+,53-,54-/m0/s1

InChIKey=KZQPJKDUIQRROG-BRBGIFQRSA-N

CCNC(=N)NCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2c([nH]c3c2cccc3)C)NC(=O)[C@H](Cc4ccc(cc4)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc5c[nH]c6c5cccc6)NC(=O)[C@H](Cc7c[nH]cn7)NC(=O)[C@@H]8CCC(=O)N8

H bond donor:17

H bond acceptor:29

XLogP3:-2.0

Bulk/Fine:F