(+)-Basellasaponin A
Basic information
- CAS
354552-00-4- Standard SMILES
CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C7OC(O)(C(=O)O)C(OCC(=O)O)OC7C6O)C(C)(CO)C5CCC43C)C2C1- InChIKey
JYRSMGIIEWZYRJ-UHFFFAOYSA-N- Molecular formula
- C47H70O21
- Average molar mass
- 971 g/mol
- Monoisotopic mass
- 970.44095924
Names & identifiers
- Preferred name
- (+)-Basellasaponin A
- IUPAC
- 2-(carboxymethoxy)-3,8-dihydroxy-7-[[4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-2,4a,5,7,8,8a-hexahydropyrano[3,4-b][1,4]dioxine-3,5-dicarboxylic acid
Names & synonyms
(+)-Basellasaponin A
Database identifiers
- CAS
354552-00-4- PubChem CID
- 85263258
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 335 Ų
- Hydrogen bond donors
- 10
- Hydrogen bond acceptors
- 21
- Rotatable bonds
- 12
- Heavy atoms
- 68
- Formal charge
- 0
- Complexity
- 2,010
Experimental & physicochemical properties
Melting Point228 - 230 °C
Physical DescriptionSolid
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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