(1S,2R,4S,6R,11S,12S)-12-[(benzoyloxy)methyl]-4,9-dimethyl-15-(propan-2-ylidene)-2-(pyridine-3-carbonyloxy)-5-oxatricyclo[10.3.0.0⁴,⁶]pentadec-9-en-11-yl pyridine-3-carboxylate
AlkaPlorer ID: AK347228
Synonym: None
IUPAC Name: [(1S,2R,4S,6R,9E,11S,12S)-12-(benzoyloxymethyl)-4,9-dimethyl-15-propan-2-ylidene-11-(pyridine-3-carbonyloxy)-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-2-yl] pyridine-3-carboxylate
Structure
SMILES: CC(C)=C1CC[C@]2(COC(=O)C3=CC=CC=C3)[C@@H](OC(=O)C3=CC=CN=C3)/C=C(\C)CC[C@H]3O[C@@]3(C)C[C@@H](OC(=O)C3=CC=CN=C3)[C@@H]12
InChI: InChI=1S/C39H42N2O7/c1-25(2)30-16-17-39(24-45-35(42)27-10-6-5-7-11-27)33(47-37(44)29-13-9-19-41-23-29)20-26(3)14-15-32-38(4,48-32)21-31(34(30)39)46-36(43)28-12-8-18-40-22-28/h5-13,18-20,22-23,31-34H,14-17,21,24H2,1-4H3/b26-20+/t31-,32-,33+,34-,38+,39+/m1/s1
InChIKey: BRPXPVJDVKIHQK-QULUPSGWSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Nigella sativa | Nigella | Ranunculaceae | Ranunculales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 650.7720000000004
TPSA？: 117.21000000000002
MolLogP？: 7.105100000000007
Number of H-Donors: 0
Number of H-Acceptors: 9
RingCount: 6
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|