9,10-Dihydroxy-9,10-dihydro-3-methylcholanthrene-2-one
Basic information
- CAS
127861-40-9- Standard SMILES
Cc1ccc2cc3c4c(ccc3c3c2c1C(=O)C3)C(O)C(O)C=C4- InChIKey
UALOIRUKSTWXFU-UHFFFAOYSA-N- Molecular formula
- C21H16O3
- Average molar mass
- 316.3 g/mol
- Monoisotopic mass
- 316.10994437
Overview
structure given in first source; RN given is for (9R-trans) isomer
Names & identifiers
- Preferred name
- 9,10-Dihydroxy-9,10-dihydro-3-methylcholanthrene-2-one
- IUPAC
- 9,10-dihydroxy-3-methyl-9,10-dihydro-1H-benzo[j]aceanthrylen-2-one
Names & synonyms
9,10-Dihydroxy-3MC-2-one9,10-Dihydroxy-9,10-dihydro-3-methylcholanthrene-2-oneRefChem:107509127861-40-9DTXSID909260039,10-Dihydroxy-3-methyl-9,10-dihydrocyclopenta[ij]tetraphen-2(1H)-oneBenz(j)aceanthrylen-2(1H)-one, 9,10-dihydro-9,10-dihydroxy-3-methyl-, (9R-trans)-
Database identifiers
- CAS
127861-40-9- PubChem CID
- 130960
- DTXSID
DTXSID90926003
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 569
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Compound notes
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