Basic information
- CAS
509-88-6- Standard SMILES
O[C@@H]1C[C@H]2N3CC[C@@]2(c2cc4c(cc2C3)OCO4)[C@H]2O[C@@H]12- InChIKey
WWSZBGJLESQTHB-DMHMKPBJSA-N- Molecular formula
- C16H17NO4
- Average molar mass
- 287.31 g/mol
- Monoisotopic mass
- 287.11575802
Overview
1,2-Epoxycrinan-3-ol has been reported in Brunsvigia gregaria, Nerine undulata, and other organisms with data available.
Names & identifiers
- Preferred name
- Flexinine
- IUPAC
- (1S,13R,15R,16S,18R)-5,7,17-trioxa-12-azahexacyclo[10.6.2.01,13.02,10.04,8.016,18]icosa-2,4(8),9-trien-15-ol
Names & synonyms
flexinine509-88-61,2-Epoxycrinan-3-ol (1beta,2beta,3alpha)-Crinan-3-ol, 1,2-epoxy-, (1beta,2beta,3alpha)-(1S,13R,15R,16S,18R)-5,7,17-trioxa-12-azahexacyclo[10.6.2.01,13.02,10.04,8.016,18]icosa-2,4(8),9-trien-15-ol(1S,13R,15R,16S,18R)-5,7,17-trioxa-12-azahexacyclo(10.6.2.01,13.02,10.04,8.016,18)icosa-2,4(8),9-trien-15-olRefChem:140703WWSZBGJLESQTHB-UHFFFAOYSA-N1,2-Epoxycrinan-3-olCHEMBL1997786SCHEMBL30544968DTXSID00965140
Show more names
NSC709250NSC-709250NCI60_038565(5xi)-1beta,2beta-1,2-Epoxycrinan-3alpha-ol
Database identifiers
- CAS
509-88-6- PubChem CID
- 398936
- DTXSID
DTXSID00965140- ChEMBL
CHEMBL1997786- Nikkaji
- J988.043G
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 54.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 0
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 487
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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