aconitine
AlkaPlorer ID: AK000247
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,4R,5R,7S,8R,9R,10R,13R,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)C(O)C[C@H](OC)[C@@]34C5C[C@]6(O)C(OC)[C@H](O)[C@@](OC(C)=O)(C5[C@H]6OC(=O)C5=CC=CC=C5)[C@@H]([C@H](OC)C23)[C@@H]14
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+/m0/s1
InChIKey: XFSBVAOIAHNAPC-UHVGQKBVSA-N
Source
Properties Information
Molecule Weight: 645.7460000000003
TPSA？: 153.45000000000002
MolLogP？: 0.6481000000000043
Number of H-Donors: 3
Number of H-Acceptors: 12
RingCount: 7
Activities Information
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