(2S,3S,6R)-3-hydroxy-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-9-one
PubChem CID: 11461634
Connections displayed (default: 10).
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| Topological Polar Surface Area | 68.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 592.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2S,3S,6R)-3-hydroxy-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.5 |
| Molecular Formula | C18H19NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WLFMEQAKLOQAMK-KURKYZTESA-N |
| Fcsp3 | 0.5 |
| Logs | -1.609 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.78 |
| Compound Name | (2S,3S,6R)-3-hydroxy-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-9-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 329.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 329.126 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 329.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3222824000000006 |
| Inchi | InChI=1S/C18H19NO5/c1-22-14-8-18-4-2-15(20)19(18)5-3-10-6-12-13(24-9-23-12)7-11(10)16(18)17(14)21/h6-8,16-17,21H,2-5,9H2,1H3/t16-,17-,18+/m1/s1 |
| Smiles | COC1=C[C@]23CCC(=O)N2CCC4=CC5=C(C=C4[C@@H]3[C@@H]1O)OCO5 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cephalotaxus Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cephalotaxus Hainanensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Taxus Baccata (Plant) Rel Props:Source_db:cmaup_ingredients