SERIRUBICIN

94593-72-3

MFCD01939560

C60 H80 N2 O21

1165.29

InChI=1S/C60H80N2O21/c1-12-60(69)23-42(78-43-17-33(61(8)9)53(26(4)70-43)79-45-21-38-55(28(6)72-45)82-58-40(76-38)19-36(64)24(2)74-58)31-16-32-48(50(66)30-14-13-15-35(63)47(30)51(32)67)52(68)49(31)57(60)81-44-18-34(62(10)11)54(27(5)71-44)80-46-22-39-56(29(7)73-46)83-59-41(77-39)20-37(65)25(3)75-59/h13-16,24-29,33-34,38-46,53-59,63,68-69H,12,17-23H2,1-11H3/t24-,25-,26-,27-,28-,29-,33-,34-,38-,39-,40-,41-,42-,43-,44-,45+,46+,53+,54+,55-,56+,57+,58-,59-,60+/m0/s1

InChIKey=VDYRODQNFIGGDP-NFGRJRCTSA-N

CC[C@]1(C[C@@H](c2cc3c(c(c2[C@H]1O[C@H]4C[C@@H]([C@@H]([C@@H](O4)C)O[C@@H]5C[C@H]6[C@@H]([C@@H](O5)C)O[C@H]7[C@@H](O6)CC(=O)[C@@H](O7)C)N(C)C)O)C(=O)c8cccc(c8C3=O)O)O[C@H]9C[C@@H]([C@@H]([C@@H](O9)C)O[C@@H]1C[C@H]2[C@H]([C@@H](O1)C)O[C@H]1[C@@H](O2)CC(=O)[C@@H](O1)C)N(C)C)O

H bond donor:3

H bond acceptor:23

XLogP3:1.0

Bulk/Fine:F