Basic information
- CAS
133585-56-5- Standard SMILES
C=C1C2CC(OC(C)=O)C3(C)C(c4ccoc4)OC(=O)C(O)C13OC1CC(OC(C)=O)C(C)(C)C(C(O)C(=O)OC)C12C- InChIKey
NKHYHRMLCJNKHW-UHFFFAOYSA-N- Molecular formula
- C31H40O12
- Average molar mass
- 604.6 g/mol
- Monoisotopic mass
- 604.25197671
Overview
6-Hydroxysandoricin is an organooxygen compound. It is functionally related to a tetracarboxylic acid.
Names & identifiers
- Preferred name
- 6-Hydroxysandoricin
- IUPAC
- methyl 2-[5,11-diacetyloxy-13-(furan-3-yl)-16-hydroxy-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]-2-hydroxyacetate
- English name
- 6-hydroxysandoricin
- Molecular formula
- C31H40O12
- Molecular weight
- 604.64
Names & synonyms
6-HydroxysandoricinSandoricin, 6-hydroxy-methyl 2-[5,11-diacetyloxy-13-(furan-3-yl)-16-hydroxy-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]-2-hydroxyacetatemethyl 2-(5,11-diacetyloxy-13-(furan-3-yl)-16-hydroxy-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo(7.7.1.01,12.03,8)heptadecan-7-yl)-2-hydroxyacetateRefChem:104852133585-56-5SCHEMBL29934429DTXSID60928195CHEBI:185400D-Homo-24-nor-17-oxa-6,7-secochola-7,20,22-triene-6-carboxylic acid, 3,12-bis(acetyloxy)-1,14:21,23-diepoxy-6,15-dihydroxy-4,4-dimethyl-16-oxo-, methyl ester, (1alpha,3beta,5beta,6R,12alpha,13alpha,14beta,15beta,17aalpha)-4-(Furan-3-yl)-1-hydroxy-8-(1-hydroxy-2-methoxy-2-oxoethyl)-4a,7a,9,9-tetramethyl-13-methylidene-2-oxododecahydro-4H-7,12a-methanopyrano[4,3-b][1]benzoxocine-5,10-diyl diacetatemethyl 2-[5,11-diacetyloxy-13-(uran-3-yl)-16-hydroxy-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]-2-hydroxyacetate
Show more names
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 168 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 8
- Heavy atoms
- 43
- Formal charge
- 0
- Complexity
- 1,210
Experimental & physicochemical properties
Melting Point250 - 255 °C
Physical DescriptionSolid
Physicochemical properties
- Boiling point
- 697.3 · 697.3±55.0 °C(Predicted)
- Density
- 1.34 · 1.34±0.1 g/cm3(Predicted)
- pka
- 12.31 · 12.31±0.70(Predicted)
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Additional notes
DefinitionChEBI: 6-Hydroxysandoricin is an organooxygen compound. It is functionally related to a tetracarboxylic acid.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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