(2S,4aS,10aR)-2,5,6-trihydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
PubChem CID: 13970371
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| Topological Polar Surface Area | 77.8 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 514.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2S,4aS,10aR)-2,5,6-trihydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C20H28O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BJDDFWYEMCOHPH-AVYPCKFXSA-N |
| Fcsp3 | 0.65 |
| Logs | -3.868 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.8 |
| Compound Name | (2S,4aS,10aR)-2,5,6-trihydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 332.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 332.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.376328 |
| Inchi | InChI=1S/C20H28O4/c1-10(2)11-8-12-13(21)9-14-19(3,4)15(22)6-7-20(14,5)16(12)18(24)17(11)23/h8,10,14-15,22-24H,6-7,9H2,1-5H3/t14-,15-,20-/m0/s1 |
| Smiles | CC(C)C1=C(C(=C2C(=C1)C(=O)C[C@@H]3[C@@]2(CC[C@@H](C3(C)C)O)C)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Torreya Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients