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name Structure Reference Source Properties Activities Metabolism

(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-8,14-bis(acetyloxy)-11-formyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate

AlkaPlorer ID: AK260598

Synonym: None

IUPAC Name: [(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-8,14-diacetyloxy-11-formyl-5,7-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: COC[C@]12CN(C=O)[C@@H]3[C@@H]4[C@H](OC)[C@H]1[C@@]3([C@@H](OC)C[C@H]2OC(C)=O)[C@@H]1C[C@@]2(O)[C@H](OC(=O)C3=CC=CC=C3)[C@@H]1[C@]4(OC(C)=O)[C@@H](O)[C@@H]2OC

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InChI: InChI=1S/C35H45NO13/c1-17(38)47-21-12-22(44-4)34-20-13-33(42)29(48-31(41)19-10-8-7-9-11-19)23(20)35(49-18(2)39,28(40)30(33)46-6)24-25(45-5)26(34)32(21,15-43-3)14-36(16-37)27(24)34/h7-11,16,20-30,40,42H,12-15H2,1-6H3/t20-,21-,22+,23-,24+,25+,26-,27-,28+,29-,30+,32+,33-,34+,35-/m1/s1

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InChIKey: QSNHKFCFZIWIHZ-DMCHUPBKSA-N

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Source

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

Properties Information

Molecule Weight: 687.7390000000004

TPSA？: 176.58999999999995

MolLogP？: 0.3554000000000049

Number of H-Donors: 2

Number of H-Acceptors: 13

RingCount: 7

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi

Metabolism Information