2-(3,16-Dihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-5-(2-hydroxypropan-2-yl)-2-methylfuran-3-one
PubChem CID: 5458930
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| Topological Polar Surface Area | 104.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(3,16-dihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-5-(2-hydroxypropan-2-yl)-2-methylfuran-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.7 |
| Molecular Formula | C30H44O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PSFJSTJECIKIGC-UHFFFAOYSA-N |
| Fcsp3 | 0.8 |
| Logs | -2.873 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.163 |
| Compound Name | 2-(3,16-Dihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-5-(2-hydroxypropan-2-yl)-2-methylfuran-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 500.314 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 500.314 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 500.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.494291200000002 |
| Inchi | InChI=1S/C30H44O6/c1-25(2)16-9-11-19-27(5)14-18(31)24(30(8)21(33)13-23(36-30)26(3,4)35)28(27,6)15-22(34)29(19,7)17(16)10-12-20(25)32/h9,13,17-20,24,31-32,35H,10-12,14-15H2,1-8H3 |
| Smiles | CC1(C(CCC2C1=CCC3C2(C(=O)CC4(C3(CC(C4C5(C(=O)C=C(O5)C(C)(C)O)C)O)C)C)C)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Picria Felterrae (Plant) Rel Props:Source_db:cmaup_ingredients