methyl 2-[(1S,3R,4S,7S,8R,11R,12R,13S)-2,12-dimethyl-9-oxo-13-propan-2-yl-10-oxa-2-azatetracyclo[5.4.1.18,11.04,12]tridecan-3-yl]acetate
PubChem CID: 146166008
Connections displayed (default: 10).
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| Topological Polar Surface Area | 55.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 576.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | methyl 2-[(1S,3R,4S,7S,8R,11R,12R,13S)-2,12-dimethyl-9-oxo-13-propan-2-yl-10-oxa-2-azatetracyclo[5.4.1.18,11.04,12]tridecan-3-yl]acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C19H29NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IAIIJNHQMKXPHL-HYXRZFGTSA-N |
| Fcsp3 | 0.8947368421052632 |
| Logs | -3.383 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.395 |
| Compound Name | methyl 2-[(1S,3R,4S,7S,8R,11R,12R,13S)-2,12-dimethyl-9-oxo-13-propan-2-yl-10-oxa-2-azatetracyclo[5.4.1.18,11.04,12]tridecan-3-yl]acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 335.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 335.21 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 335.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.482702400000001 |
| Inchi | InChI=1S/C19H29NO4/c1-9(2)14-15-11-7-6-10-12(8-13(21)23-5)20(4)17(19(10,11)3)16(14)24-18(15)22/h9-12,14-17H,6-8H2,1-5H3/t10-,11+,12-,14+,15-,16-,17-,19+/m1/s1 |
| Smiles | CC(C)[C@H]1[C@H]2[C@@H]3CC[C@H]4[C@@]3([C@@H]([C@@H]1OC2=O)N([C@@H]4CC(=O)OC)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Conspersa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dendrobium Nobile (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Gynochthodes Parvifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ligustrum Ovalifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Mespilus Germanica (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Mikania Luetzelburgii (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Pittosporum Brevicalyx (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Sideritis Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Solanum Euacanthum (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Ungernia Victoris (Plant) Rel Props:Source_db:cmaup_ingredients