cephalotaxine beta-N-oxide
PubChem CID: 10404434
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| Compound Synonyms | cephalotaxine beta-N-oxide, (2S,3S,6R,10R)-4-methoxy-10-oxido-16,18-dioxa-10-azoniapentacyclo(11.7.0.02,6.06,10.015,19)icosa-1(20),4,13,15(19)-tetraen-3-ol, (2S,3S,6R,10R)-4-methoxy-10-oxido-16,18-dioxa-10-azoniapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-ol, Cephalotaxine b-N-oxide, Cephalotaxine I2-N-oxide, CHEMBL464200, 488856-88-8 |
|---|---|
| Prediction Swissadme | 1.0 |
| Topological Polar Surface Area | 66.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | AZWNRVNQMXFTSX-AKHDSKFASA-N |
| Fcsp3 | 0.5555555555555556 |
| Rotatable Bond Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Compound Name | cephalotaxine beta-N-oxide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 331.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 331.142 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 568.0 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 331.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S,3S,6R,10R)-4-methoxy-10-oxido-16,18-dioxa-10-azoniapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-ol |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -2.593081600000001 |
| Inchi | InChI=1S/C18H21NO5/c1-22-15-9-18-4-2-5-19(18,21)6-3-11-7-13-14(24-10-23-13)8-12(11)16(18)17(15)20/h7-9,16-17,20H,2-6,10H2,1H3/t16-,17-,18+,19-/m1/s1 |
| Smiles | COC1=C[C@]23CCC[N@+]2(CCC4=CC5=C(C=C4[C@@H]3[C@@H]1O)OCO5)[O-] |
| Xlogp | 0.9 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C18H21NO5 |
- 1. Outgoing r'ship
FOUND_INto/from Cephalotaxus Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients