3-Methylcholanthrene-cis-2a,3-diol
Basic information
- CAS
68688-84-6- Standard SMILES
C[C@@]1(O)C=Cc2cc3c(ccc4ccccc43)c3c2[C@@]1(O)CC3- InChIKey
DDOUAHQYFGDWTO-RTWAWAEBSA-N- Molecular formula
- C21H18O2
- Average molar mass
- 302.4 g/mol
- Monoisotopic mass
- 302.13067981
Overview
RN given refers to (cis)-isomer
Names & identifiers
- Preferred name
- 3-Methylcholanthrene-cis-2a,3-diol
- IUPAC
- (2aS,3R)-3-methyl-1,2-dihydrobenzo[j]aceanthrylene-2a,3-diol
- English name
- 3-Methylcholanthrene-cis-2a,3-diol
- Molecular formula
- C21H18O2
- Molecular weight
- 302.37
Names & synonyms
cis-2a,3-Dihydroxy-3-methylcholanthrene68688-84-63-Methylcholanthrene-cis-2a,3-diolBenz(j)aceanthrylene-2a,3(3H)-diol, 1,2-dihydro-3-methyl-, cis-cis-1,2-Dihydro-3-methylbenz(j)aceanthrylene-2a,3(3H)-diolRefChem:948592,3-Dihydroxy-3-methylcholanthreneDJ3PF296SCBenz(j)aceanthrylene-2a,3(3H)-diol, 1,2-dihydro-3-methyl-, (Z)-cis-2-alpha,3-Dihydrodihydroxy-3-methylcholanthrene(2aS,3R)-3-methyl-1,2-dihydrobenzo[j]aceanthrylene-2a,3-diolUNII-DJ3PF296SC
Show more names
Benz[j]aceanthrylene-2a,3(3H)-diol, 1,2-dihydro-3-methyl-, cis- (9CI)
Cholanthrene-2a,3-diol, 2a,3-dihydro-3-methyl-, (Z)-DTXSID009883793-Methyl-1,2-dihydrocyclopenta[ij]tetraphene-2a,3(3H)-diol(2aS,3R)-3-Methyl-1,2-dihydrocyclopenta[ij]tetraphene-2a,3(3H)-diol
Database identifiers
- CAS
68688-84-6- PubChem CID
- 149443
- DTXSID
DTXSID00988379- UNII
- DJ3PF296SC
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 528
Physicochemical properties
- Boiling point
- 526.1 · 526.1±50.0 °C(Predicted)
- Density
- 1.381 · 1.381±0.06 g/cm3(Predicted)
- pka
- 13.28 · 13.28±0.40(Predicted)
- FDA UNII
- 3 PF296SC · DJ3PF296SC
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Related reactions
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Compound notes
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