methyl (1S,4aR,4bS,7E,8R,8aS,9R,10aR)-7-[2-[2-(dimethylamino)ethoxy]-2-oxoethylidene]-9-hydroxy-1,4a,8-trimethyl-10-oxo-2,3,4,4b,5,6,8,8a,9,10a-decahydrophenanthrene-1-carboxylate
PubChem CID: 137644846
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| Compound Synonyms | CHEMBL4087368 |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 791.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | methyl (1S,4aR,4bS,7E,8R,8aS,9R,10aR)-7-[2-[2-(dimethylamino)ethoxy]-2-oxoethylidene]-9-hydroxy-1,4a,8-trimethyl-10-oxo-2,3,4,4b,5,6,8,8a,9,10a-decahydrophenanthrene-1-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 2.9 |
| Molecular Formula | C25H39NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ARSSWIWXJFPAGJ-DRHOSNRCSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.366 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.547 |
| Compound Name | methyl (1S,4aR,4bS,7E,8R,8aS,9R,10aR)-7-[2-[2-(dimethylamino)ethoxy]-2-oxoethylidene]-9-hydroxy-1,4a,8-trimethyl-10-oxo-2,3,4,4b,5,6,8,8a,9,10a-decahydrophenanthrene-1-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 449.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 449.278 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 449.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.023895200000002 |
| Inchi | InChI=1S/C25H39NO6/c1-15-16(14-18(27)32-13-12-26(4)5)8-9-17-19(15)20(28)21(29)22-24(17,2)10-7-11-25(22,3)23(30)31-6/h14-15,17,19-20,22,28H,7-13H2,1-6H3/b16-14+/t15-,17-,19-,20+,22+,24+,25-/m0/s1 |
| Smiles | C[C@@H]\1[C@H]2[C@H](CC/C1=C\C(=O)OCCN(C)C)[C@]3(CCC[C@]([C@@H]3C(=O)[C@@H]2O)(C)C(=O)OC)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erythrophleum Guineense (Plant) Rel Props:Source_db:cmaup_ingredients