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name Structure Reference Source Properties Activities Metabolism

(1R,2R,3S,5R,7S,10R,11R,12S,16S,17S,18R,19S)-8-ethyl-17-hydroxy-3,12,16-trimethoxy-10-(methoxymethyl)-6-oxa-8-azahexacyclo[15.2.1.0²,⁷.0²,¹¹.0⁵,¹⁰.0¹⁴,¹⁹]icos-13-en-18-yl 4-methoxybenzoate

AlkaPlorer ID: AK141287

Synonym: None

IUPAC Name: [(1R,2R,3S,5R,7S,10R,11R,12S,16S,17S,18R,19S)-8-ethyl-17-hydroxy-3,12,16-trimethoxy-10-(methoxymethyl)-6-oxa-8-azahexacyclo[15.2.1.02,7.02,11.05,10.014,19]icos-13-en-18-yl] 4-methoxybenzoate

Structure

SMILES: CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)C=C4C[C@H](OC)[C@@]5(O)C[C@H]([C@@H]4[C@H]5OC(=O)C4=CC=C(OC)C=C4)[C@]34[C@@H](OC)C[C@H]2O[C@H]14

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InChI: InChI=1S/C33H45NO9/c1-7-34-16-31(17-37-2)23-14-25(41-6)33(30(34)42-23)21-15-32(36)24(40-5)13-19(12-22(39-4)27(31)33)26(21)28(32)43-29(35)18-8-10-20(38-3)11-9-18/h8-12,21-28,30,36H,7,13-17H2,1-6H3/t21-,22+,23-,24+,25+,26-,27-,28-,30+,31+,32+,33+/m1/s1

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InChIKey: FXOKFRHHIVZUGE-ADITUMOXSA-N

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Source

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

Properties Information

Molecule Weight: 599.7210000000002

TPSA？: 105.15000000000002

MolLogP？: 2.676000000000001

Number of H-Donors: 1

Number of H-Acceptors: 10

RingCount: 9

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi

Metabolism Information