(1S,2S,6R,8S,9R,10S)-9,15,16-trimethoxy-3-methyl-7,11-dioxa-3-azapentacyclo[8.8.0.02,6.06,8.013,18]octadeca-13,15,17-trien-12-one
PubChem CID: 101927638
Connections displayed (default: 10).
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| Topological Polar Surface Area | 69.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 601.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,2S,6R,8S,9R,10S)-9,15,16-trimethoxy-3-methyl-7,11-dioxa-3-azapentacyclo[8.8.0.02,6.06,8.013,18]octadeca-13,15,17-trien-12-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C19H23NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DEWDTESPUJQKRF-MPTZMVSHSA-N |
| Fcsp3 | 0.631578947368421 |
| Logs | -3.61 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.58 |
| Compound Name | (1S,2S,6R,8S,9R,10S)-9,15,16-trimethoxy-3-methyl-7,11-dioxa-3-azapentacyclo[8.8.0.02,6.06,8.013,18]octadeca-13,15,17-trien-12-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 361.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 361.153 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 361.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7527120307692314 |
| Inchi | InChI=1S/C19H23NO6/c1-20-6-5-19-16(20)13-9-7-11(22-2)12(23-3)8-10(9)18(21)25-14(13)15(24-4)17(19)26-19/h7-8,13-17H,5-6H2,1-4H3/t13-,14+,15-,16+,17+,19-/m1/s1 |
| Smiles | CN1CC[C@@]23[C@@H]1[C@H]4[C@@H]([C@H]([C@@H]2O3)OC)OC(=O)C5=CC(=C(C=C45)OC)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aralia Subcapitata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pittosporum Eugenioides (Plant) Rel Props:Source_db:cmaup_ingredients