Dihydroclusin
Basic information
- CAS
73149-51-6- Standard SMILES
COc1cc(CC(CO)C(CO)Cc2ccc3c(c2)OCO3)cc(OC)c1OC- InChIKey
FDHFWHRGVDRJIK-UHFFFAOYSA-N- Molecular formula
- C22H28O7
- Average molar mass
- 404.5 g/mol
- Monoisotopic mass
- 404.18350323
Overview
Dihydroclusin is a lignan.
Names & identifiers
- Preferred name
- Dihydroclusin
- IUPAC
- 2-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]butane-1,4-diol
Names & synonyms
DihydroclusinPODOPHYLLOTOXIN, SECODEOXY SECOLACTONEDIOLCHEBI:1752302-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]butane-1,4-diol9,9'-Dihydroxy-3,4,5-trimethoxy-3',4'-methylenedioxylignan
Database identifiers
- CAS
73149-51-6- PubChem CID
- 3978441
- ChEBI
CHEBI:175230
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 86.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 10
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 462
Experimental & physicochemical properties
Melting Point97 - 98 °C
Physical DescriptionSolid
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
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Related reactions
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Compound notes
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