129496-10-2
MILBEMYCIN OXIME
Name
MILBEMYCIN OXIME
Formula
2 C32 H45 N O7 . 2 C31 H43 N O7
MolWeight
2194.78
1Identification
【Name】
MILBEMYCIN OXIME
【CAS】
【MDL】
MFCD09038910
【English Synonyms】
【Formula】
2 C32 H45 N O7 . 2 C31 H43 N O7
【MolWeight】
2194.78
【Inchi】
InChI=1S/2C32H45NO7.2C31H43NO7/c2*1-6-27-21(4)12-13-31(40-27)17-25-16-24(39-31)11-10-20(3)14-19(2)8-7-9-23-18-37-29-28(33-36)22(5)15-26(30(34)38-25)32(23,29)35;2*1-18-7-6-8-23-17-36-28-27(32-35)21(4)14-26(31(23,28)34)29(33)37-25-15-24(10-9-19(2)13-18)39-30(16-25)12-11-20(3)22(5)38-30/h2*7-10,15,19,21,24-27,29,35-36H,6,11-14,16-18H2,1-5H3;2*6-9,14,18,20,22,24-26,28,34-35H,10-13,15-17H2,1-5H3/b8-7+,20-10+,23-9+,33-28+;8-7+,20-10+,23-9+,33-28-;7-6+,19-9+,23-8+,32-27+;7-6+,19-9+,23-8+,32-27-/t2*19-,21-,24+,25-,26-,27+,29+,31+,32+;2*18-,20-,22+,24+,25-,26-,28+,30-,31+/m0000/s1
【InChIKey】
InChIKey=LKMMLHTWKLEARD-MGZQXKBQSA-N
【SMILES】
CC[C@@H]1[C@H](CC[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/C[C@H](/C=C/C=C/4\CO[C@H]\5[C@@]4([C@@H](C=C(/C5=N/O)C)C(=O)O3)O)C)\C)C.CC[C@@H]1[C@H](CC[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/C[C@H](/C=C/C=C/4\CO[C@H]\5[C@@]4([C@@H](C=C(/C5=N\O)C)C(=O)O3)O)C)\C)C.C[C@H]1CC[C@]2(C[C@@H]3C[C@H](O2)C/C=C(/C[C@H](/C=C/C=C/4\CO[C@H]\5[C@@]4([C@@H](C=C(/C5=N/O)C)C(=O)O3)O)C)\C)O[C@@H]1C.C[C@H]1CC[C@]2(C[C@@H]3C[C@H](O2)C/C=C(/C[C@H](/C=C/C=C/4\CO[C@H]\5[C@@]4([C@@H](C=C(/C5=N\O)C)C(=O)O3)O)C)\C)O[C@@H]1C
【MOL File】
2Chemical and Physical Properties
【Computed Properties】
H bond donor:2
H bond acceptor:8
XLogP3:4.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
MILBEMYCIN OXIME.cml
Quick Release
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