Cymarol
Basic information
- CAS
465-84-9- Standard SMILES
COC1CC(OC2CCC3(CO)C4CCC5(C)C6(C=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)OC(C)C1O- InChIKey
FCBBZANVPISMIM-UHFFFAOYSA-N- Molecular formula
- C30H46O9
- Average molar mass
- 550.7 g/mol
- Monoisotopic mass
- 550.31418304
Overview
Cymarol has been reported in Strophanthus hispidus, Adonis amurensis, and Strophanthus eminii with data available.
Names & identifiers
- Preferred name
- Cymarol
- IUPAC
- 5,14-dihydroxy-3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-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
RefChem:130107CymarolStrophandiol-D-cymarosid [German]EINECS 207-367-8BRN 0070265SCHEMBL6339221DTXSID309635933-beta-(beta-D-Cymarosyloxy)-5,14,19-trihydroxy-5-beta-card-20(22)-enolide(3beta,5beta)-3-((2,6-Dideoxy-3-O-methyl-beta-D -ribo-hexopyranosyl)oxy)-5,14,19-trihydroxycard-20(22)-enolideCard-20(22)-enolide, 3-((2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl)oxy)-5,14,19-trihydroxy-, (3-beta,5-beta)-NS000437035-18-05-00096 (Beilstein Handbook Reference)
Show more names
3a,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-dideoxy-3-O-methylhexopyranoside5,14-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-dideoxy-3-O-methylhexopyranoside
Database identifiers
- CAS
465-84-9- PubChem CID
- 101683
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 135 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 4
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 1,000
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