(1S,2S,6R,8S,9R,10S)-15-hydroxy-9,16-dimethoxy-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: 101928117
Connections displayed (default: 10).
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| Topological Polar Surface Area | 80.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 586.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,2S,6R,8S,9R,10S)-15-hydroxy-9,16-dimethoxy-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 | 0.8 |
| Molecular Formula | C18H21NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OUFUQEVNHDMFTL-CAUAQDCSSA-N |
| Fcsp3 | 0.6111111111111112 |
| Logs | -6.829 |
| Rotatable Bond Count | 2.0 |
| Logd | 6.095 |
| Compound Name | (1S,2S,6R,8S,9R,10S)-15-hydroxy-9,16-dimethoxy-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 | 347.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 347.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 347.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5369754 |
| Inchi | InChI=1S/C18H21NO6/c1-19-5-4-18-15(19)12-8-7-11(22-2)10(20)6-9(8)17(21)24-13(12)14(23-3)16(18)25-18/h6-7,12-16,20H,4-5H2,1-3H3/t12-,13+,14-,15+,16+,18-/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)O |
| Nring | 4.0 |
| 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 - 3. Outgoing r'ship
FOUND_INto/from Pteroxygonum Giraldii (Plant) Rel Props:Source_db:cmaup_ingredients