Cholanthrene-9,10-diol-7,8-epoxide
Basic information
- CAS
111238-25-6- Standard SMILES
O[C@H]1[C@H]2O[C@H]2c2c(ccc3c4c5c(cccc5cc23)CC4)[C@@H]1O- InChIKey
BQXVUFNOKKHIKA-ZGXWSNOMSA-N- Molecular formula
- C20H16O3
- Average molar mass
- 304.3 g/mol
- Monoisotopic mass
- 304.10994437
Overview
structure given in first source
Names & identifiers
- Preferred name
- Cholanthrene-9,10-diol-7,8-epoxide
- IUPAC
- (6S,7R,8R,10S)-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
Names & synonyms
Cholanthrene-9,10-diol-7,8-epoxide119181-09-8RefChem:125609111238-25-6(1ar,2r,3s,11cs)-1a,2,3,6,7,11c-hexahydrocyclopenta[7,8]tetrapheno[1,2-b]oxirene-2,3-diolDTXSID30912066Indeno(7',1':6,7,8)phenanthro(3,4-b)oxirene-2,3-diol, 1a,2,3,6,7,11c-hexahydro-, (1aalpha,2beta,3alpha,11calpha)-1a,2,3,6,7,11c-Hexahydrocyclopenta[7,8]tetrapheno[1,2-b]oxirene-2,3-diol
Database identifiers
- CAS
111238-25-6- PubChem CID
- 164101
- DTXSID
DTXSID30912066
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 53 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 507
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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