[3R-(3alpha,4beta,5alpha,5aalpha,6alpha,9beta,9aalpha,10R*)]-5-(Acetyloxy)-6-(benzoyloxy)octahydro-4,9-dihydroxy-2,2,5a,9-tetramethyl-2H-3,9a-methano-1-benzoxepin-10-yl ester 3-pyridinecarboxylic acid
AlkaPlorer ID: AK187217
Synonym: ''
IUPAC Name: [(1S,2S,5S,6S,7S,8S,9R,12R)-7-acetyloxy-5-benzoyloxy-2,8-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] pyridine-3-carboxylate
Structure
SMILES: CC(=O)O[C@@H]1[C@@H](O)[C@@H]2[C@@H](OC(=O)C3=CC=CN=C3)[C@@]3(OC2(C)C)[C@@]1(C)[C@@H](OC(=O)C1=CC=CC=C1)CC[C@]3(C)O
InChI: InChI=1S/C30H35NO9/c1-17(32)37-24-22(33)21-23(39-26(35)19-12-9-15-31-16-19)30(40-27(21,2)3)28(4,36)14-13-20(29(24,30)5)38-25(34)18-10-7-6-8-11-18/h6-12,15-16,20-24,33,36H,13-14H2,1-5H3/t20-,21+,22-,23+,24+,28-,29-,30-/m0/s1
InChIKey: QJLDVVCNHSFSOM-SHGWSHSSSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Orthosphenia mexicana | Orthosphenia | Celastraceae | Celastrales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 553.6080000000004
TPSA？: 141.48000000000002
MolLogP？: 2.853700000000001
Number of H-Donors: 2
Number of H-Acceptors: 10
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Spodoptera littoralis | Spodoptera littoralis | FR50 | 0.74 | None | 10.1016/0305-1978(92)90042-C |
| Spodoptera littoralis | Spodoptera littoralis | FR50 | 0.74 | None | 10.1016/S0305-1978(97)00035-5 |