(14S)-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-14-ol
PubChem CID: 162905761
Connections displayed (default: 10).
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| Topological Polar Surface Area | 60.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 568.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (14S)-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-14-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C20H19NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZRBGFWOXAQPDTH-FQEVSTJZSA-N |
| Fcsp3 | 0.3 |
| Logs | -4.834 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.361 |
| Compound Name | (14S)-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-14-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 353.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 353.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 353.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.124157261538462 |
| Inchi | InChI=1S/C20H19NO5/c1-23-15-4-3-12-7-14-13-9-17-16(25-10-26-17)8-11(13)5-6-21(14)20(22)18(12)19(15)24-2/h3-4,7-9,20,22H,5-6,10H2,1-2H3/t20-/m0/s1 |
| Smiles | COC1=C(C2=C(C=C1)C=C3C4=CC5=C(C=C4CCN3[C@H]2O)OCO5)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Saponaria (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Androsace Septentrionalis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Astragalus Trojanus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Calocephalus Knappii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Citrus Yuko (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Cussonia Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Euphorbia Fortissima (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Magnolia Ovata (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Theobroma Speciosum (Plant) Rel Props:Source_db:cmaup_ingredients