7-(1,2-dihydroxyethyl)-3-hydroxy-1,1,4a,4b,7-pentamethyl-6,8,10,10a-tetrahydro-5H-phenanthren-2-one
PubChem CID: 5317422
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| Topological Polar Surface Area | 77.8 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 661.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-(1,2-dihydroxyethyl)-3-hydroxy-1,1,4a,4b,7-pentamethyl-6,8,10,10a-tetrahydro-5H-phenanthren-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C21H32O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IHRREYLQKRPIHM-UHFFFAOYSA-N |
| Fcsp3 | 0.7619047619047619 |
| Logs | -3.974 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.148 |
| Compound Name | 7-(1,2-dihydroxyethyl)-3-hydroxy-1,1,4a,4b,7-pentamethyl-6,8,10,10a-tetrahydro-5H-phenanthren-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 348.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 348.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9097946 |
| Inchi | InChI=1S/C21H32O4/c1-18(2)15-7-6-13-10-19(3,16(24)12-22)8-9-20(13,4)21(15,5)11-14(23)17(18)25/h6,11,15-16,22-24H,7-10,12H2,1-5H3 |
| Smiles | CC1(C2CC=C3CC(CCC3(C2(C=C(C1=O)O)C)C)(C)C(CO)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Microlepia Marginata (Plant) Rel Props:Source_db:cmaup_ingredients