(2S,6S)-4-Methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-one
PubChem CID: 10892366
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| Compound Synonyms | (2S,6S)-4-Methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-one, SCHEMBL3761328 |
|---|---|
| Topological Polar Surface Area | 48.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 561.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C18H19NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VMMVTEUUDORRJX-AEFFLSMTSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.866 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.161 |
| Compound Name | (2S,6S)-4-Methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 313.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 313.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 313.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.28323207826087 |
| Inchi | InChI=1S/C18H19NO4/c1-21-15-9-18-4-2-5-19(18)6-3-11-7-13-14(23-10-22-13)8-12(11)16(18)17(15)20/h7-9,16H,2-6,10H2,1H3/t16-,18+/m1/s1 |
| Smiles | COC1=C[C@]23CCCN2CCC4=CC5=C(C=C4[C@@H]3C1=O)OCO5 |
| Nring | 5.0 |
| 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 Cephalotaxus Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients