(12S)-16-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene
PubChem CID: 44422616
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL227689 |
|---|---|
| Topological Polar Surface Area | 39.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 431.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (12S)-16-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C18H17NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RFWCCZDSXIZJMF-AWEZNQCLSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.075 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.718 |
| Compound Name | (12S)-16-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 295.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 295.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 295.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7789815636363637 |
| Inchi | InChI=1S/C18H17NO3/c1-20-12-2-3-13-11(6-12)7-14-16-10(4-5-19-14)8-15-18(17(13)16)22-9-21-15/h2-3,6,8,14,19H,4-5,7,9H2,1H3/t14-/m0/s1 |
| Smiles | COC1=CC2=C(C=C1)C3=C4[C@H](C2)NCCC4=CC5=C3OCO5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Annona Squamosa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Fissistigma Oldhamii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Guatteria Amplifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Pisum Sativum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Xylopia Discreta (Plant) Rel Props:Source_db:cmaup_ingredients