methyl (1S,4aR,4bS,8aR,10aS)-10a-hydroxy-7-(2-hydroxyethyl)-1,4a,8-trimethyl-6-oxo-2,3,4,4b,5,8a,9,10-octahydrophenanthrene-1-carboxylate
PubChem CID: 15381601
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| Topological Polar Surface Area | 83.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 653.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (1S,4aR,4bS,8aR,10aS)-10a-hydroxy-7-(2-hydroxyethyl)-1,4a,8-trimethyl-6-oxo-2,3,4,4b,5,8a,9,10-octahydrophenanthrene-1-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C21H32O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FMXLUDDVSRJLED-KXLDAGHISA-N |
| Fcsp3 | 0.8095238095238095 |
| Logs | -4.275 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.12 |
| Compound Name | methyl (1S,4aR,4bS,8aR,10aS)-10a-hydroxy-7-(2-hydroxyethyl)-1,4a,8-trimethyl-6-oxo-2,3,4,4b,5,8a,9,10-octahydrophenanthrene-1-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 364.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 364.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2406884000000007 |
| Inchi | InChI=1S/C21H32O5/c1-13-14-6-10-21(25)19(2,8-5-9-20(21,3)18(24)26-4)16(14)12-17(23)15(13)7-11-22/h14,16,22,25H,5-12H2,1-4H3/t14-,16-,19+,20+,21-/m0/s1 |
| Smiles | CC1=C(C(=O)C[C@H]2[C@H]1CC[C@@]3([C@@]2(CCC[C@]3(C)C(=O)OC)C)O)CCO |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Caesalpinia Pulcherrima (Plant) Rel Props:Source_db:cmaup_ingredients