(9S,12S)-16,17-dimethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaen-9-ol
PubChem CID: 162967898
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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 | 532.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (9S,12S)-16,17-dimethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaen-9-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C20H21NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BZJWIBFUENZRJZ-UONOGXRCSA-N |
| Fcsp3 | 0.4 |
| Logs | -2.219 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.514 |
| Compound Name | (9S,12S)-16,17-dimethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaen-9-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 355.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 355.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 355.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6011060615384625 |
| Inchi | InChI=1S/C20H21NO5/c1-21-8-14(22)12-7-17-20(26-9-25-17)19-11-6-16(24-3)15(23-2)5-10(11)4-13(21)18(12)19/h5-7,13-14,22H,4,8-9H2,1-3H3/t13-,14+/m0/s1 |
| Smiles | CN1C[C@H](C2=CC3=C(C4=C2[C@@H]1CC5=CC(=C(C=C54)OC)OC)OCO3)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phillyrea Latifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Verbena Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients