(3beta,5beta)-3-[(2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy]-5,14,19-trihydroxycard-20(22)-enolide
Basic information
- CAS
18695-02-8- Standard SMILES
CC1OC(OC2CCC3(CO)C4CCC5(C)C6(C=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)CC(O)C1O- InChIKey
VSTMPNVFJSGMIJ-UHFFFAOYSA-N- Molecular formula
- C29H44O9
- Average molar mass
- 536.7 g/mol
- Monoisotopic mass
- 536.29853298
Names & identifiers
- Preferred name
- (3beta,5beta)-3-[(2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy]-5,14,19-trihydroxycard-20(22)-enolide
- IUPAC
- 3-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5,14-dihydroxy-10-(hydroxymethyl)-13-methylspiro[1,2,3,4,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthrene-17,3'-2H-pyran]-6'-one
Names & synonyms
18695-02-83-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5,14-dihydroxy-10-(hydroxymethyl)-13-methylspiro[1,2,3,4,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthrene-17,3'-2H-pyran]-6'-one(3beta,5beta)-3-[(2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy]-5,14,19-trihydroxycard-20(22)-enolide(3beta,5beta)-3-((2,6-Dideoxy-beta-D-ribo-hexopyranosyl)oxy)-5,14,19-trihydroxycard-20(22)-enolideEINECS 242-508-7Digitoxigenin monodigitoxoseDTXSID009401593a,5a-Dihydroxy-9a-(hydroxymethyl)-11a-methyl-6'-oxo-2,3,3a,3b,4,5,5a,6,7,8,9,9a,9b,10,11,11a-hexadecahydro-2'H,6'H-spiro[cyclopenta[a]phenanthrene-1,3'-pyran]-7-yl 2,6-dideoxyhexopyranoside5,14-Dihydroxy-10-(hydroxymethyl)-13-methyl-6'-oxo-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecahydro-2'H,6'H-spiro[cyclopenta[a]phenanthrene-17,3'-pyran]-3-yl 2,6-dideoxyhexopyranoside
Database identifiers
- CAS
18695-02-8- PubChem CID
- 86779
- DTXSID
DTXSID00940159- EC Number
- 242-508-7
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 146 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 3
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 987
Experimental & physicochemical properties
LogP0.15
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