(6S)-2-ethenyl-6,8a-dihydroxy-2,4a,8,8-tetramethyl-4,4b,5,6,7,9,10,10a-octahydro-1H-phenanthren-3-one
PubChem CID: 5318505
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| Topological Polar Surface Area | 57.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 539.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (6S)-2-ethenyl-6,8a-dihydroxy-2,4a,8,8-tetramethyl-4,4b,5,6,7,9,10,10a-octahydro-1H-phenanthren-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C20H32O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PMJUFRYZMSQUQD-SHLGWOPSSA-N |
| Fcsp3 | 0.85 |
| Logs | -3.527 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.929 |
| Compound Name | (6S)-2-ethenyl-6,8a-dihydroxy-2,4a,8,8-tetramethyl-4,4b,5,6,7,9,10,10a-octahydro-1H-phenanthren-3-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 320.235 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.235 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 320.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7517326000000004 |
| Inchi | InChI=1S/C20H32O3/c1-6-18(4)10-13-7-8-20(23)15(19(13,5)12-16(18)22)9-14(21)11-17(20,2)3/h6,13-15,21,23H,1,7-12H2,2-5H3/t13?,14-,15?,18?,19?,20?/m0/s1 |
| Smiles | CC1(C[C@H](CC2C1(CCC3C2(CC(=O)C(C3)(C)C=C)C)O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients