9,10-Dihydroxy-7,8-epoxy-7,8,9,10-tetrahydro-3-methylcholanthrene
Basic information
- CAS
79647-25-9- Standard SMILES
Cc1ccc2cc3c4c(ccc3c3c2c1CC3)C(O)C(O)C1OC41- InChIKey
IVHWSXJFXWPPMY-UHFFFAOYSA-N- Molecular formula
- C21H18O3
- Average molar mass
- 318.4 g/mol
- Monoisotopic mass
- 318.12559443
Overview
structure given in first source
Names & identifiers
- Preferred name
- 9,10-Dihydroxy-7,8-epoxy-7,8,9,10-tetrahydro-3-methylcholanthrene
- IUPAC
- 17-methyl-9-oxahexacyclo[12.6.1.02,12.05,11.08,10.018,21]henicosa-1(21),2(12),3,5(11),13,15,17-heptaene-6,7-diol
- English name
- 9,10-dihydroxy-7,8-epoxy-7,8,9,10-tetrahydro-3-methylcholanthrene
- Molecular formula
- C21H18O3
- Molecular weight
- 318.37
Names & synonyms
9,10-Dihydroxy-7,8-epoxy-7,8,9,10-tetrahydro-3-methylcholanthrene79647-25-93-methylcholanthrene-9,10-dihydrodiol-7,8-epoxideIndeno(7',1':6,7,8)phenanthro(3,4-b)oxirene-2,3-diol, 1a,2,3,6,7,11c-hexahydro-8-methyl-, (1aS-(1aalpha,2beta,3alpha,11calpha))-DHEO-MCRefChem:1075073-Mca-anti-9,10-diol-7,8-epoxideDTXSID301000644Indeno(7',1':6,7,8)phenanthro(3,4-b)oxirane-2,3-diol, 1a,2,3,6,7,11c-hexahydro-8-methyl-, (1aS-(1a-alpha,2-beta,3-alpha,11c-alpha))-8-Methyl-1a,2,3,6,7,11c-hexahydrocyclopenta[7,8]tetrapheno[1,2-b]oxirene-2,3-diolIndeno[7',1':6,7,8]phenanthro[3,4-b]oxirene-2,3-diol,1a,2,3,6,7,11c-hexahydro-8-methyl-, [1aS-(1aa,2b,3a,11ca)]- (9CI)Indeno[7',1':6,7,8]phenanthro[3,4-b]oxirene-2,3-diol, 1a,2,3,6,7,11c-hexahydro-8-methyl-, [1aS-(1aα,2β,3α,11cα)]- (9CI)
Database identifiers
- CAS
79647-25-9- PubChem CID
- 157306
- DTXSID
DTXSID301000644
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 53 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 535
Physicochemical properties
- Boiling point
- 397.53 °C · 397.53°C (rough estimate)
- Density
- 1.2147 · 1.2147 (rough estimate)
- refractive index
- 1.47 · 1.4700 (estimate)
- pka
- 13.52 · 13.52±0.40(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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