Basic information
- CAS
58917-91-2- Standard SMILES
O[C@H]1[C@H]2O[C@H]2c2c(cc3ccc4cccc5ccc2c3c45)[C@@H]1O- InChIKey
DQEPMTIXHXSFOR-ZGXWSNOMSA-N- Molecular formula
- C20H14O3
- Average molar mass
- 302.3 g/mol
- Monoisotopic mass
- 302.0942943
Names & identifiers
- Preferred name
- (-)-anti-7beta,8alpha-Dihydroxy-9alpha,10alpha-oxy-7,8,9,10-tetrahydrobenzo(a)pyrene
- IUPAC
- (3S,5R,6R,7S)-4-oxahexacyclo[11.6.2.02,8.03,5.010,20.017,21]henicosa-1(20),2(8),9,11,13(21),14,16,18-octaene-6,7-diol
- English name
- ANTI-BENZO[A]PYRENE-GUANOSINE-BSA
- Molecular formula
- C20H14O3
- Molecular weight
- 302.32
Names & synonyms
(-)-anti-BPDE63323-30-8(-)-(7S,8R,9R,10S)-BPDE0QQ70728JN(7S,8R,9R,10S)-(-)-anti-Benzo(a)pyrene-7,8-diol 9,10-epoxideBenzo(a)pyrene-7,8-dihydrodiol 9,10-epoxide, anti-(-)-Benzo(10,11)chryseno(3,4-b)oxirene-7,8-diol, 7,8,8a,9a-tetrahydro-, (7S,8R,8aR,9aS)-Benzo(10,11)chryseno(3,4-b)oxirene-7,8-diol, 7,8,8a,9a-tetrahydro-, (7S-(7alpha,8beta,8aalpha,9aalpha))-RefChem:1049083(-)-anti-7beta,8alpha-Dihydroxy-9alpha,10alpha-oxy-7,8,9,10-tetrahydrobenzo(a)pyreneB(a)P epoxide IIBenzo(a)pyrene-7,8-diol-9,10-epoxide, 7S-anti
Show more names
(-)-DE2ANTI-BPDEANTI-BENZO[A]PYRENE-GUANOSINE-BSA(7S)-7,8,8aα,9aα-Tetrahydrobenzo[10,11]chryseno[3,4-b]oxirene-7α,8β-diol(7S,8R,9R,10S)-7,8,9,10-Tetrahydro-7,8-dihydroxy-9,10-epoxybenzo[a]pyrene(7S,8R,8aR,9aS)-7,8,8a,9a-Tetrahydrobenzo[10,11]chryseno[3,4-b]oxirene-7,8-diolBenzo[10,11]chryseno[3,4-b]oxirene-7,8-diol, 7,8,8a,9a-tetrahydro-, (7S,8R,8aR,9aS)-
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
- 23
- Formal charge
- 0
- Complexity
- 507
Physicochemical properties
- Boiling point
- 381.54 °C · 381.54°C (rough estimate)
- Density
- 1.2813 · 1.2813 (rough estimate)
- refractive index
- 1.4618 · 1.4618 (estimate)
- FDA UNII
- 0 QQ70728JN · 0QQ70728JN
Chemistry & industry
Suppliers1 total
RD-SYSTEMS[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…