(18S)-12-methoxy-17-methyl-4,6,10-trioxa-17-azahexacyclo[16.3.1.03,7.08,21.011,20.014,19]docosa-1,3(7),8(21),11,13,19-hexaene
PubChem CID: 162887940
Connections displayed (default: 10).
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| Topological Polar Surface Area | 40.2 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 544.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (18S)-12-methoxy-17-methyl-4,6,10-trioxa-17-azahexacyclo[16.3.1.03,7.08,21.011,20.014,19]docosa-1,3(7),8(21),11,13,19-hexaene |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C20H19NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HTVMVWQFFXTALI-ZDUSSCGKSA-N |
| Fcsp3 | 0.4 |
| Logs | -3.934 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.581 |
| Compound Name | (18S)-12-methoxy-17-methyl-4,6,10-trioxa-17-azahexacyclo[16.3.1.03,7.08,21.011,20.014,19]docosa-1,3(7),8(21),11,13,19-hexaene |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 337.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 337.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 337.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.997525000000001 |
| Inchi | InChI=1S/C20H19NO4/c1-21-4-3-10-6-14(22-2)20-18-16-11(5-13(21)17(10)18)7-15-19(25-9-24-15)12(16)8-23-20/h6-7,13H,3-5,8-9H2,1-2H3/t13-/m0/s1 |
| Smiles | CN1CCC2=CC(=C3C4=C2[C@@H]1CC5=CC6=C(C(=C54)CO3)OCO6)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Solida (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Daniellia Oliveri (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Picea Sitchensis (Plant) Rel Props:Source_db:cmaup_ingredients