benzoylaconine
AlkaPlorer ID: AK010769
Synonym: '', 'Picraconitine', 'Benzaconine', '14-O-benzoylaconine', '14-Benzoylaconine', 'aconine 14-benzoate', 'aconine benzoate', '(1alpha,3alpha,6alpha,14alpha,15alpha,16beta)-20-ethyl-3,8,13,15-tetrahydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl benzoate'
IUPAC Name: [(1S,5R,6S,7S,8R,9S,10S,13R,14R,16R)-11-ethyl-5,7,8,14-tetrahydroxy-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)C3C(OC)[C@@H]4[C@H]1[C@@]3(C1C[C@@]3(O)C(OC(=O)C5=CC=CC=C5)C1[C@]4(O)[C@@H](O)[C@@H]3OC)[C@H](OC)C[C@H]2O
InChI: InChI=1S/C32H45NO10/c1-6-33-14-29(15-39-2)18(34)12-19(40-3)31-17-13-30(37)26(43-28(36)16-10-8-7-9-11-16)20(17)32(38,25(35)27(30)42-5)21(24(31)33)22(41-4)23(29)31/h7-11,17-27,34-35,37-38H,6,12-15H2,1-5H3/t17?,18-,19-,20?,21-,22?,23?,24+,25+,26?,27+,29+,30-,31+,32-/m1/s1
InChIKey: DHJXZSFKLJCHLH-DOAVBYFASA-N
Source
Properties Information
Molecule Weight: 603.7090000000002
TPSA？: 147.38000000000002
MolLogP？: 0.0773000000000033
Number of H-Donors: 4
Number of H-Acceptors: 11
RingCount: 7
Activities Information
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