(1S,2R,3R,4S,5R,6S,8R,9R,10R,13R,14R,16S,17S,18R)-8-ethoxy-11-ethyl-14-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate
AlkaPlorer ID: AK044269
Synonym: None
IUPAC Name: [(1S,2R,3R,4S,5R,6S,8R,9R,10R,13R,14R,16S,17S,18R)-8-ethoxy-11-ethyl-14-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate
Structure
SMILES: CCO[C@]12C[C@H](OC)[C@H]3C[C@H]([C@@H]1[C@H]3OC(=O)C1=CC=C(OC)C=C1)[C@@]13[C@@H](OC)C[C@@H](O)[C@@]4(COC)CN(CC)[C@@H]1[C@@H]2[C@H](OC)[C@H]43
InChI: InChI=1S/C35H51NO9/c1-8-36-17-33(18-39-3)24(37)15-25(42-6)35-22-14-21-23(41-5)16-34(44-9-2,27(31(35)36)29(43-7)30(33)35)26(22)28(21)45-32(38)19-10-12-20(40-4)13-11-19/h10-13,21-31,37H,8-9,14-18H2,1-7H3/t21-,22-,23+,24-,25+,26-,27+,28+,29+,30-,31-,33+,34-,35+/m1/s1
InChIKey: XKMWQDYDSIXWDE-GLNVDEGWSA-N
Reference
Five New C<sub>19</sub>‐Diterpenoid Alkaloids from <i>Aconitum hemsleyanum</i>
PubChem CID: 101494931
LOTUS: LTS0273239
SuperNatural Ⅲ: SN0432673-01
NPASS: NPC295708
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Duranta erecta | Duranta | Verbenaceae | Lamiales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
| Aconitum hemsleyanum | Aconitum | Ranunculaceae | Ranunculales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 629.7910000000003
TPSA？: 105.15000000000002
MolLogP？: 3.044400000000002
Number of H-Donors: 1
Number of H-Acceptors: 10
RingCount: 7
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|