Basic information
- CAS
105500-28-5- Standard SMILES
O[C@@H]1[C@@H]2O[C@@H]2c2c(ccc3nc4ccc5ccccc5c4cc23)[C@H]1O- InChIKey
PIJVASQAQLIDRI-MHTWAQMVSA-N- Molecular formula
- C21H15NO3
- Average molar mass
- 329.3 g/mol
- Monoisotopic mass
- 329.10519334
Names & identifiers
- Preferred name
- anti-Dibenz(a,j)acridine-3,4-diol-1,2-epoxide
- IUPAC
- (18R,19S,20S,22R)-21-oxa-13-azahexacyclo[12.9.0.03,12.04,9.017,23.020,22]tricosa-1(14),2,4,6,8,10,12,15,17(23)-nonaene-18,19-diol
Names & synonyms
105500-28-5CCRIS 3318anti-Dibenz(a,j)acridine-3,4-diol-1,2-epoxide1a-alpha,2-beta,3-alpha,13c-alpha-Tetrahydrobenz(a)oxireno(3,4)benz(1,2-j)acridine-2,3-diolBenz(a)oxireno(3,4)benz(1,2-j)acridine-2,3-diol, 1a,2,3,13c-tetrahydro-, (1a-alpha,2-beta,3-alpha,13c-alpha)-(1aalpha,2beta,3alpha,13calpha)-1a,2,3,13c-Tetrahydrobenz(a)oxireno(3,4)benz(1,2-j)acridine-2,3-diol(1AALPHA, 2BETA, 3ALPHA, 13CALPHA)-1A,2,3,13C-TETRAHYDROBENZ[A]OXIRENO[3,4]BENZ[1,2-J]ACRIDINE-2,3-DIOL
Database identifiers
- CAS
105500-28-5- PubChem CID
- 3036705
- Nikkaji
- J1.613.198I
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 65.9 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 541
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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