(7R,8R,9R,13R,14R,17S)-13-methyl-7,8,9,11,12,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,7,14,17-tetrol
PubChem CID: 60149675
Connections displayed (default: 10).
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| Topological Polar Surface Area | 80.9 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 454.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (7R,8R,9R,13R,14R,17S)-13-methyl-7,8,9,11,12,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,7,14,17-tetrol |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C18H24O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YZWSPZJJKYCEKE-FQESAXDCSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.618 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.375 |
| Compound Name | (7R,8R,9R,13R,14R,17S)-13-methyl-7,8,9,11,12,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,7,14,17-tetrol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 304.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 304.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9937113818181813 |
| Inchi | InChI=1S/C18H24O4/c1-17-6-4-13-12-3-2-11(19)8-10(12)9-14(20)16(13)18(17,22)7-5-15(17)21/h2-3,8,13-16,19-22H,4-7,9H2,1H3/t13-,14+,15-,16+,17+,18+/m0/s1 |
| Smiles | C[C@]12CC[C@@H]3[C@@H]([C@@]1(CC[C@@H]2O)O)[C@@H](CC4=C3C=CC(=C4)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Helianthus Mollis (Plant) Rel Props:Source_db:cmaup_ingredients