(12S)-4,17-dimethoxy-13-methyl-6,8,19,21-tetraoxa-13-azahexacyclo[10.10.1.02,10.05,9.016,23.018,22]tricosa-1(22),2,4,9,16(23),17-hexaene
PubChem CID: 163043843
Connections displayed (default: 10).
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| Topological Polar Surface Area | 58.6 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 605.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (12S)-4,17-dimethoxy-13-methyl-6,8,19,21-tetraoxa-13-azahexacyclo[10.10.1.02,10.05,9.016,23.018,22]tricosa-1(22),2,4,9,16(23),17-hexaene |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C21H21NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SOBPDDCRKOMPSD-ZDUSSCGKSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -3.057 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.743 |
| Compound Name | (12S)-4,17-dimethoxy-13-methyl-6,8,19,21-tetraoxa-13-azahexacyclo[10.10.1.02,10.05,9.016,23.018,22]tricosa-1(22),2,4,9,16(23),17-hexaene |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 383.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 383.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 383.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.330022857142858 |
| Inchi | InChI=1S/C21H21NO6/c1-22-5-4-10-15-13(22)6-12-11(7-14(23-2)19-18(12)25-8-26-19)16(15)20-21(17(10)24-3)28-9-27-20/h7,13H,4-6,8-9H2,1-3H3/t13-/m0/s1 |
| Smiles | CN1CCC2=C3[C@@H]1CC4=C5C(=C(C=C4C3=C6C(=C2OC)OCO6)OC)OCO5 |
| Nring | 6.0 |
| 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