12,13-Dihydroxy-10,11-epoxy-10,11,12,13-tetrahydrodibenz(a,e)fluoranthenene

Substructure search Find similar structures

Basic information

CAS: 85057-68-7
Standard SMILES: OC1c2c(cc3c4c(c5ccccc5cc24)-c2ccccc2-3)C2OC2C1O
InChIKey: UPBCIAXHHNZBLG-UHFFFAOYSA-N
Molecular formula: C24H16O3
Average molar mass: 352.4 g/mol
Monoisotopic mass: 352.10994437

Names & identifiers

Preferred name: 12,13-Dihydroxy-10,11-epoxy-10,11,12,13-tetrahydrodibenz(a,e)fluoranthenene
IUPAC: 21-oxaheptacyclo[14.8.1.02,7.08,25.09,14.017,23.020,22]pentacosa-1(24),2,4,6,8(25),9,11,13,15,17(23)-decaene-18,19-diol

Names & synonyms

85057-68-712,13-Dihydroxy-10,11-epoxy-10,11,12,13-tetrahydrodibenz(a,e)fluorantheneneDibenz(1,2:4,5)aceanthryleno(9,10-b)oxirene-12,13-diol, 1a,12,13,13a-tetrahydro-(1a-alpha,12-alpha,13-beta,13a-alpha)-DTXSID9010054289b,10a,11,12-tetrahydroindeno[1',2',3':6,7]tetrapheno[3,4-b]oxirene-11,12-diol

Database identifiers

CAS: 85057-68-7
PubChem CID: 158459
DTXSID: DTXSID901005428

Properties

Computed structural properties

XLogP: 3.3
Topological polar surface area: 53 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 27
Formal charge: 0
Complexity: 621

Related reactions

0 records

New reaction record

No reaction records under the current filter.

Compound notes

Loading…