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Indaconitine

AlkaPlorer ID: AK000593

Synonym: '', 'Indaconitine', '(1S,2R,3R,4R,5S,6S,8R,9R,10R,13R,14R,16S,17S,18R)-8-(acetyloxy)-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷nonadecan-4-yl benzoate', '(1s,2r,3r,4r,5s,6s,8r,9r,10r,13r,14r,16s,17s,18r)-8-(acetyloxy)-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷nonadecan-4-yl benzoate'

IUPAC Name: [(1S,2R,3R,4R,5R,6S,8R,9R,10R,13R,14R,16S,17S,18R)-8-acetyloxy-11-ethyl-5,14-dihydroxy-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@H](O)C[C@H](OC)[C@@]34[C@@H]5C[C@@]6(O)[C@@H](OC)C[C@@](OC(C)=O)([C@H]5[C@H]6OC(=O)C5=CC=CC=C5)[C@@H]([C@H](OC)[C@H]23)[C@@H]14

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InChI: InChI=1S/C34H47NO10/c1-7-35-16-31(17-40-3)21(37)13-22(41-4)34-20-14-32(39)23(42-5)15-33(45-18(2)36,25(28(34)35)26(43-6)27(31)34)24(20)29(32)44-30(38)19-11-9-8-10-12-19/h8-12,20-29,37,39H,7,13-17H2,1-6H3/t20-,21-,22+,23+,24-,25+,26+,27-,28-,29-,31+,32-,33-,34+/m1/s1

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InChIKey: PHDZNMWTZQPAEW-RNQCHPTDSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Aconitum balfourii Aconitum Ranunculaceae Ranunculales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 629.7470000000003

TPSA？: 133.22000000000003

MolLogP？: 1.677300000000003

Number of H-Donors: 2

Number of H-Acceptors: 11

RingCount: 7

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi

Metabolism Information