4H-Bispyrrolo(3',2':4,5)pyrrolo(3,2-b:2',3'-i)phenoxazin-4-one, 1,2,3,3a,6b,7,8,9,9a,10,14,14a-dodecahydro-1,3a,6b,9,10,14-hexamethyl-
Basic information
- CAS
18455-28-2- Standard SMILES
CN1CCC2(C)c3cc4nc5c(=O)c6c(cc-5oc4cc3N(C)C12)N(C)C1N(C)CCC61C- InChIKey
YVVYJQSNBMCZSI-UHFFFAOYSA-N- Molecular formula
- C26H31N5O2
- Average molar mass
- 445.6 g/mol
- Monoisotopic mass
- 445.24777525
Names & identifiers
- Preferred name
- 4H-Bispyrrolo(3',2':4,5)pyrrolo(3,2-b:2',3'-i)phenoxazin-4-one, 1,2,3,3a,6b,7,8,9,9a,10,14,14a-dodecahydro-1,3a,6b,9,10,14-hexamethyl-
- IUPAC
- 6,9,11,19,21,24-hexamethyl-15-oxa-2,9,11,19,21-pentazaheptacyclo[14.10.0.03,14.05,12.06,10.018,25.020,24]hexacosa-1(16),2,5(12),13,17,25-hexaen-4-one
Names & synonyms
Eserine BluePhysostigmine BlueBRN 006678418455-28-24-27-00-09716 (Beilstein Handbook Reference)4H-Bispyrrolo(3',2':4,5)pyrrolo(3,2-b:2',3'-i)phenoxazin-4-one, 1,2,3,3a,6b,7,8,9,9a,10,14,14a-dodecahydro-1,3a,6b,9,10,14-hexamethyl-RefChem:297477DTXSID809398441,3a,6b,9,10,14-Hexamethyl-1,2,3,3a,6b,7,8,9,9a,10,14,14a-dodecahydro-4H-bispyrrolo[3',2':4,5]pyrrolo[3,2-b:2',3'-i]phenoxazin-4-one3,4,8,9,11a,14b-Hexamethyl-1,2,3,3a,4,8,8a,9,10,11,11a,14b-dodecahydro-12H-bispyrrolo[3',2':4,5]pyrrolo[3,2-b:2',3'-i]phenoxazin-12-one
Database identifiers
- CAS
18455-28-2- PubChem CID
- 205667
- DTXSID
DTXSID80939844- Nikkaji
- J54.932K
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 51.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 0
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 1,050
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Compound notes
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