01
Ingredients
[(1s)-2-[(1s,2r,4s,4ar,5r,8ar)-4-acetoxy-4a-(acetoxymethyl)-1,2-dimethyl-spiro[decalin-5,2'-oxirane]-1-yl]-1-(5-oxo-2h-furan-3-yl)ethyl] (2s)-2-methylbutanoate
C29H42O9
- Entity Type
- Ingredients
- Relation Groups
- 2
- Relation Preview
- 2
Basic Information
Grouped by core information, identifiers, and descriptions.
Core Information
- Name
- [(1s)-2-[(1s,2r,4s,4ar,5r,8ar)-4-acetoxy-4a-(acetoxymethyl)-1,2-dimethyl-spiro[decalin-5,2'-oxirane]-1-yl]-1-(5-oxo-2h-furan-3-yl)ethyl] (2s)-2-methylbutanoate
- Molecular Formula
- C29H42O9
- Molecular Weight
- No data
- Canonical SMILES
- CCC(C)C(=O)OC(CC1(C(CC(C2(C1CCCC23CO3)COC(=O)C)OC(=O)C)C)C)C4=CC(=O)OC4
- Isomeric SMILES
- CC[C@H](C)C(=O)O[C@@H](C[C@]1([C@@H](C[C@@H]([C@@]2([C@@H]1CCC[C@]23CO3)COC(=O)C)OC(=O)C)C)C)C4=CC(=O)OC4
- InChI
- InChI=1S/C29H42O9/c1-7-17(2)26(33)38-22(21-12-25(32)34-14-21)13-27(6)18(3)11-24(37-20(5)31)29(16-35-19(4)30)23(27)9-8-10-28(29)15-36-28/h12,17-18,22-24H,7-11,13-16H2,1-6H3/t17-,18+,22-,23+,24-,27-,28-,29-/m0/s1
- Oral Bioavailability
- 25.437
- Drug Likeness
- 0.246
- DL Score
- No data
- Caco-2 Permeability
- No data
- ALogP
- No data
- Bioavailability Score
- No data
Identifiers
- InChI Key
- No data
- PubChem CID
- No data
Description and Extensions
- Toxicity Information
- No data
Related
Related Entities
Direct relations and traceable candidates grouped by relation type.
Source Herbs
herb ingredient1 Herbs