aconitine
AlkaPlorer ID: AK000256
Synonym: '', 'ACONITINE', '16-Ethyl-1alpha,6alpha,19beta-trimethoxy-4-(methoxymethyl)-aconitane-3alpha,8,10alpha,11,18alpha-pentol, 8-acetate 10-benzoate', 'Aconitine'
IUPAC Name: [(1S,6S,7S,8R,9R,13R,14R,16S,18R)-8-acetyloxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
Structure
SMILES: CCN1C[C@@]2(COC)C3[C@@H](OC)[C@H]4C1[C@@]3(C1CC3(O)C(OC(=O)C5=CC=CC=C5)C1[C@]4(OC(C)=O)[C@@H](O)[C@@H]3OC)[C@@H](OC)C[C@H]2O
InChI: InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19?,20-,21+,22?,23+,24+,25?,26?,27+,28?,29+,31+,32?,33+,34-/m1/s1
InChIKey: XFSBVAOIAHNAPC-CEWJUYEGSA-N
Source
Properties Information
Molecule Weight: 645.7460000000002
TPSA？: 153.45000000000002
MolLogP？: 0.6481000000000023
Number of H-Donors: 3
Number of H-Acceptors: 12
RingCount: 7
Activities Information
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