3-[9a,11a-dimethyl-7-oxo-4-(pyridine-3-carbonyloxy)-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-1-(2,3,3-trimethyloxiran-2-yl)butan-2-yl pyridine-3-carboxylate
AlkaPlorer ID: AK238253
Synonym: None
IUPAC Name: [10,13-dimethyl-3-oxo-17-[3-(pyridine-3-carbonyloxy)-4-(2,3,3-trimethyloxiran-2-yl)butan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] pyridine-3-carboxylate
Structure
SMILES: CC(C(CC1(C)OC1(C)C)OC(=O)C1=CC=CN=C1)C1CCC2C3C(OC(=O)C4=CC=CN=C4)CC4=CC(=O)C=CC4(C)C3CCC12C
InChI: InChI=1S/C40H48N2O6/c1-24(33(21-40(6)37(2,3)48-40)47-36(45)26-10-8-18-42-23-26)29-11-12-30-34-31(14-16-39(29,30)5)38(4)15-13-28(43)19-27(38)20-32(34)46-35(44)25-9-7-17-41-22-25/h7-10,13,15,17-19,22-24,29-34H,11-12,14,16,20-21H2,1-6H3
InChIKey: OBLJWSXLUWIEPP-UHFFFAOYSA-N
Reference
Egostanoids from Petunia inflata
PubChem CID: 163018131
LOTUS: LTS0145608
COCONUT: CNP0294176
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Petunia integrifolia | Petunia | Solanaceae | Solanales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 652.8320000000001
TPSA？: 107.98000000000002
MolLogP？: 7.3553000000000095
Number of H-Donors: 0
Number of H-Acceptors: 8
RingCount: 7
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|