16,17-Dimethoxy-5,7-dioxa-12-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-14-ol
PubChem CID: 163048859
Connections displayed (default: 10).
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| Topological Polar Surface Area | 69.2 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 518.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 16,17-dimethoxy-5,7-dioxa-12-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-14-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C20H17NO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OHXBMJJPRDNBSJ-UHFFFAOYSA-N |
| Fcsp3 | 0.2 |
| Logs | -5.679 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.344 |
| Compound Name | 16,17-Dimethoxy-5,7-dioxa-12-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-14-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 351.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 351.111 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 351.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.710604215384616 |
| Inchi | InChI=1S/C20H17NO5/c1-23-14-4-3-10-5-13-12-7-16-15(25-9-26-16)6-11(12)8-21-18(13)19(22)17(10)20(14)24-2/h3-7,21-22H,8-9H2,1-2H3 |
| Smiles | COC1=C(C2=C(C3=C(C=C2C=C1)C4=CC5=C(C=C4CN3)OCO5)O)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Larix Decidua (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Swertia Mussotii (Plant) Rel Props:Source_db:cmaup_ingredients