aconitine
AlkaPlorer ID: AK000254
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,6S,7S,8R,9R,10R,13R,14R,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]4[C@@H]1[C@]3(C(OC)C[C@H]2O)C1C[C@@]2(O)[C@H](OC(=O)C3=CC=CC=C3)C1[C@]4(OC(C)=O)[C@@H](O)[C@@H]2OC
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-NVPFWRPTSA-N
Source
Properties Information
Molecule Weight: 645.7460000000003
TPSA？: 153.45
MolLogP？: 0.6481000000000041
Number of H-Donors: 3
Number of H-Acceptors: 12
RingCount: 7
Activities Information
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