(12S)-15,16,17-trimethoxy-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-hexaene
PubChem CID: 1549362
Connections displayed (default: 10).
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| Compound Synonyms | TCMDC-138525, CHEMBL546282 |
|---|---|
| Topological Polar Surface Area | 49.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 547.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (12S)-15,16,17-trimethoxy-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-hexaene |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C21H23NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SQAYCDKOCYEIQZ-AWEZNQCLSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -3.106 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.024 |
| Compound Name | (12S)-15,16,17-trimethoxy-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-hexaene |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 369.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 369.158 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 369.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.28357428888889 |
| Inchi | InChI=1S/C21H23NO5/c1-22-6-5-11-7-16-20(27-10-26-16)18-12-9-15(23-2)21(25-4)19(24-3)13(12)8-14(22)17(11)18/h7,9,14H,5-6,8,10H2,1-4H3/t14-/m0/s1 |
| Smiles | CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=C(C(=C(C=C54)OC)OC)OC)OCO3 |
| 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