Sphaeranthanolide
Basic information
- CAS
129885-23-0- Standard SMILES
CC1=C2[C@@H]3OC(=O)[C@H](C)[C@]3(O)CC[C@@]2(C)CC[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O- InChIKey
XJIHHYMEBKDQFZ-RQXOCINCSA-N- Molecular formula
- C21H32O9
- Average molar mass
- 428.5 g/mol
- Monoisotopic mass
- 428.20463259
Overview
sphaeranthanolide has been reported in Sphaeranthus indicus with data available.
Names & identifiers
- Preferred name
- Sphaeranthanolide
- IUPAC
- (3R,3aR,5aR,8R,9bS)-3a-hydroxy-3,5a,9-trimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one
Names & synonyms
SphaeranthanolideUNII-TE6O869VI1TE6O869VI1129885-23-0DTXSID30156261Naphtho(1,2-b)furan-2(3H)-one, 8-(beta-D-glucopyranosyloxy)-3a,4,5,5a,6,7,8,9b-octahydro-3a-hydroxy-3,5a,9-trimethyl-, (3R,3aR,5aR,8R,9bS)-RefChem:50714DTXCID4078752Q27289922(3R,3aR,5aR,8R,9bS)-3a-Hydroxy-3,5a,9-trimethyl-2-oxo-2,3,3a,4,5,5a,6,7,8,9b-decahydronaphtho[1,2-b]furan-8-yl beta-D-glucopyranosideNAPHTHO(1,2-B)FURAN-2(3H)-ONE, 8-(.BETA.-D-GLUCOPYRANOSYLOXY)-3A,4,5,5A,6,7,8,9B-OCTAHYDRO-3A-HYDROXY-3,5A,9-TRIMETHYL-, (3R,3AR,5AR,8R,9BS)-
Database identifiers
- CAS
129885-23-0- PubChem CID
- 14733722
- DTXSID
DTXSID30156261- UNII
- TE6O869VI1
- Nikkaji
- J341.587B
Properties
Computed structural properties
- XLogP
- -1.1
- Topological polar surface area
- 146 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 3
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 738
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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