Basic information
- CAS
507-60-8- Standard SMILES
CC(=O)OC1CC2(O)C(CCC3(C)C(c4ccc(=O)oc4)CCC32O)C2(C)CCC(OC3OC(CO)C(O)C(O)C3O)C=C12- InChIKey
LSMIOFMZNVEEBR-UHFFFAOYSA-N- Molecular formula
- C32H44O12
- Average molar mass
- 620.7 g/mol
- Monoisotopic mass
- 620.28327683
Overview
See also: Scilliroside (annotation moved to).
Names & identifiers
- Preferred name
- Scilliroside, (3beta,6beta)-
- IUPAC
- [8,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate
Names & synonyms
NSC7523NSC 7523Scillirosidin + glucoseScilliroside,6.beta.)-SCHEMBL5933948LSMIOFMZNVEEBR-UHFFFAOYSA-NBufa-4,20,22-trienolide, 6-(acetyloxy)-3-(.beta.-D-glucopyranosyloxy)-8,14-dihydroxy-, (3.beta.,6.beta.)-Scilliroside, (3.beta.,6.beta.)-NS000074093-.beta.,6-.beta.-6-Acetyloxy-3-(.beta.-D-glucopyranosyloxy)-8,14-dihydroxybufa-4,20,22-trienolide6-.beta.-(Acetyloxy)-3-.beta.-(.beta.-D-glucopyranosyloxy)-8,14-dihydroxybufa-4,20,22-trienolideBufa-4,22-trienolide, 6-(acetyloxy)-3-(.beta.-D-glucopyranosyloxy)-8,14-dihydroxy-, (3.beta.,6.beta.)-
Database identifiers
- CAS
507-60-8- PubChem CID
- 62354
Properties
Computed structural properties
- XLogP
- -0.4
- Topological polar surface area
- 192 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 6
- Heavy atoms
- 44
- Formal charge
- 0
- Complexity
- 1,280
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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