Basic information
- CAS
40279-65-0- Standard SMILES
COc1ccc(C2OC3CC(OC4CCC5(CO)C6CCC7(C)C(C8=CC(=O)OC8)CCC7(O)C6CCC5(O)C4)OC(C)C3O2)cc1- InChIKey
AXNUWHJUULNIRA-UHFFFAOYSA-N- Molecular formula
- C37H50O10
- Average molar mass
- 654.8 g/mol
- Monoisotopic mass
- 654.34039779
Names & identifiers
- Preferred name
- 5-beta-Card-20(22)-enolide, 3-beta-((2,6-dideoxy-3,4-O-(p-methoxybenzylidene)-beta-D-ribo-hexopyranosyl)oxy)-5,14,19-trihydroxy-
- IUPAC
- 3-[5,14-dihydroxy-10-(hydroxymethyl)-3-[[2-(4-methoxyphenyl)-4-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Names & synonyms
Anisaldehydhelveticosol [German]Anisaldehydhelveticosol40279-65-05-beta-Card-20(22)-enolide, 3-beta-((2,6-dideoxy-3,4-O-(p-methoxybenzylidene)-beta-D-ribo-hexopyranosyl)oxy)-5,14,19-trihydroxy-RefChem:301352DTXSID809606733-({2,6-Dideoxy-3,4-O-[(4-methoxyphenyl)methylidene]hexopyranosyl}oxy)-5,14,19-trihydroxycard-20(22)-enolide
Database identifiers
- CAS
40279-65-0- PubChem CID
- 218124
- DTXSID
DTXSID80960673
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 133 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 6
- Heavy atoms
- 47
- Formal charge
- 0
- Complexity
- 1,230
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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