2-(methylamino)ethyl (2E)-2-(8-formyl-7,10-dihydroxy-1,4b,8-trimethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-2-ylidene)acetate
PubChem CID: 5476322
Connections displayed (default: 10).
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| Topological Polar Surface Area | 95.9 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 664.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(methylamino)ethyl (2E)-2-(8-formyl-7,10-dihydroxy-1,4b,8-trimethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-2-ylidene)acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Molecular Formula | C23H37NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UYLBTGMINJIZAG-RVDMUPIBSA-N |
| Fcsp3 | 0.8260869565217391 |
| Logs | -2.763 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.04 |
| Compound Name | 2-(methylamino)ethyl (2E)-2-(8-formyl-7,10-dihydroxy-1,4b,8-trimethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-2-ylidene)acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 407.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 407.267 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 407.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.3064162000000015 |
| Inchi | InChI=1S/C23H37NO5/c1-14-15(11-20(28)29-10-9-24-4)5-6-16-21(14)17(26)12-18-22(16,2)8-7-19(27)23(18,3)13-25/h11,13-14,16-19,21,24,26-27H,5-10,12H2,1-4H3/b15-11+ |
| Smiles | CC\1C2C(CC/C1=C\C(=O)OCCNC)C3(CCC(C(C3CC2O)(C)C=O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ephedra Equisetina (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ephedra Intermedia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ephedra Sinica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Equisetum Hyemale (Plant) Rel Props:Source_db:cmaup_ingredients