(8R)-4-methylidene-8-[(8S,10R)-10-methyl-1-oxo-7,8,9,11,12,13,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl]-2,6-dioxabicyclo[3.3.1]nonan-3-one
PubChem CID: 5315321
Connections displayed (default: 10).
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| Topological Polar Surface Area | 52.6 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 868.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (8R)-4-methylidene-8-[(8S,10R)-10-methyl-1-oxo-7,8,9,11,12,13,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl]-2,6-dioxabicyclo[3.3.1]nonan-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.7 |
| Molecular Formula | C26H32O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AFCMRIBPEAJIRZ-NOPOQVAUSA-N |
| Fcsp3 | 0.6923076923076923 |
| Logs | -5.695 |
| Rotatable Bond Count | 1.0 |
| Logd | 5.404 |
| Compound Name | (8R)-4-methylidene-8-[(8S,10R)-10-methyl-1-oxo-7,8,9,11,12,13,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl]-2,6-dioxabicyclo[3.3.1]nonan-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 408.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 408.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 408.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.274235600000001 |
| Inchi | InChI=1S/C26H32O4/c1-14-22-12-23(30-25(14)28)20(13-29-22)18-9-8-17-16(18)10-11-21-19(17)7-6-15-4-3-5-24(27)26(15,21)2/h3,5-6,16-23H,1,4,7-13H2,2H3/t16?,17?,18?,19-,20-,21?,22?,23?,26-/m0/s1 |
| Smiles | C[C@@]12C3CCC4C([C@@H]3CC=C1CC=CC2=O)CCC4[C@@H]5COC6CC5OC(=O)C6=C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Solanum Torvum (Plant) Rel Props:Source_db:cmaup_ingredients