[(1S,2R,3R,4S,5S,6S,8S,9S,10R,13S,16S,17R)-8-ethoxy-11-ethyl-4-hydroxy-6,16-dimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methyl 2-acetamidobenzoate
AlkaPlorer ID: AK264686
Synonym: None
IUPAC Name: [(1S,2R,3R,4S,5S,6S,8S,9S,10R,13S,16S,17R)-8-ethoxy-11-ethyl-4-hydroxy-6,16-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-acetamidobenzoate
Structure
SMILES: CCO[C@]12C[C@H](OC)[C@H]3C[C@H]([C@@H]1[C@H]3O)[C@@]13[C@@H](OC)CC[C@@]4(COC(=O)C5=CC=CC=C5N=C(C)O)CN(CC)[C@@H]1[C@@H]2C[C@H]43
InChI: InChI=1S/C34H48N2O7/c1-6-36-17-32(18-42-31(39)20-10-8-9-11-24(20)35-19(3)37)13-12-27(41-5)34-22-14-21-25(40-4)16-33(43-7-2,28(22)29(21)38)23(30(34)36)15-26(32)34/h8-11,21-23,25-30,38H,6-7,12-18H2,1-5H3,(H,35,37)/t21-,22-,23+,25+,26-,27+,28-,29+,30-,32+,33+,34-/m1/s1
InChIKey: YYJACUOBAIGNGR-ZDXWWQOMSA-N
Reference
Diterpenoid alkaloids from Aconitum talassicum
PubChem CID: 101677518
LOTUS: LTS0214097
SuperNatural Ⅲ: SN0463582-01
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Aconitum talassicum | Aconitum | Ranunculaceae | Ranunculales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 596.7650000000002
TPSA？: 110.05
MolLogP？: 4.393900000000004
Number of H-Donors: 2
Number of H-Acceptors: 8
RingCount: 7
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|