Cephalotaxine, 11-(acetyloxy)-, acetate (ester), (11alpha)-
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Basic information
- CAS
49686-56-8- Standard SMILES
COC1=CC23CCCN2CC(OC(C)=O)c2cc4c(cc2C3C1OC(C)=O)OCO4- InChIKey
LNFDAQDPCVCLMI-UHFFFAOYSA-N- Molecular formula
- C22H25NO7
- Average molar mass
- 415.4 g/mol
- Monoisotopic mass
- 415.16310214
Names & identifiers
- Preferred name
- Cephalotaxine, 11-(acetyloxy)-, acetate (ester), (11alpha)-
- IUPAC
- (3-acetyloxy-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-12-yl) acetate
- English name
- (1S,3aR)-1,5,6,8,9,14bβ-Hexahydro-2-methoxy-4H-cyclopenta[a][1,3]dioxolo[4,5-h]pyrrolo[2,1-b][3]benzazepine-1α,9α-diol diacetate
- Molecular formula
- C22H25NO7
- Molecular weight
- 415.44
Names & synonyms
49686-56-8LNFDAQDPCVCLMI-UHFFFAOYSA-NDTXSID301366721Cephalotaxine, 11-(acetyloxy)-, acetate (ester), (11.alpha.)-Cephalotaxine, 11-(acetyloxy)-, acetate (ester), (11I+/-)-(1S,3aR)-1,5,6,8,9,14bbeta-Hexahydro-2-methoxy-4H-cyclopenta[a][1,3]dioxolo[4,5-h]pyrrolo[2,1-b][3]benzazepine-1alpha,9alpha-diol diacetate11α-Acetyloxycephalotaxine acetateCephalotaxine, 11-(acetyloxy)-, acetate (ester), (11α)- (9CI)(1S,3aR)-1,5,6,8,9,14bβ-Hexahydro-2-methoxy-4H-cyclopenta[a][1,3]dioxolo[4,5-h]pyrrolo[2,1-b][3]benzazepine-1α,9α-diol diacetate
Database identifiers
- CAS
49686-56-8- PubChem CID
- 631180
- DTXSID
DTXSID301366721
Properties
Computed structural propertiesFilling in
- XLogP
- 0.2
- Topological polar surface area
- 83.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 5
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 754
Physicochemical properties
- Boiling point
- 518.422 · 518.422±50.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.38 · 1.380±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 5.346 · 5.346±0.70(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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