Basic information
- CAS
55692-91-6- Standard SMILES
COC1C(O)CC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CCC5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)OC1C- InChIKey
UGVQFIBOEVBLFO-UHFFFAOYSA-N- Molecular formula
- C42H66O13
- Average molar mass
- 779 g/mol
- Monoisotopic mass
- 778.45034216
Overview
beta-Methyldigitoxin has been reported in Digitalis lanata with data available.
Names & identifiers
- Preferred name
- Einecs 259-756-7
- IUPAC
- 3-[14-hydroxy-3-[4-hydroxy-5-[4-hydroxy-5-(4-hydroxy-5-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Names & synonyms
55692-91-6EINECS 259-756-7beta-MethyldigitoxinDTXSID309710573-{[2,6-dideoxy-4-o-methylhexopyranosyl-(1->4)-2,6-dideoxyhexopyranosyl-(1->4)-2,6-dideoxyhexopyranosyl]oxy}-14-hydroxycard-20(22)-enolideCard-20(22)-enolide, 3-((2,6-dideoxy-4-O-methyl-beta-D-ribo-hexopyranosyl-(1.4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1.4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-14-hydroxy-, (3beta,5beta)-
Database identifiers
- CAS
55692-91-6- PubChem CID
- 108352
- DTXSID
DTXSID30971057- EC Number
- 259-756-7
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 172 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 8
- Heavy atoms
- 55
- Formal charge
- 0
- Complexity
- 1,430
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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