[(2S)-2-[(4bS,8aS,9S,10S)-1,9-dihydroxy-10-methoxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propyl] acetate
PubChem CID: 162873460
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| Topological Polar Surface Area | 110.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 850.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2S)-2-[(4bS,8aS,9S,10S)-1,9-dihydroxy-10-methoxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Molecular Formula | C23H32O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QWSVFXPYXMVKNG-HCDGCQJGSA-N |
| Fcsp3 | 0.6956521739130435 |
| Logs | -3.243 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.224 |
| Compound Name | [(2S)-2-[(4bS,8aS,9S,10S)-1,9-dihydroxy-10-methoxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 420.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 420.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 420.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8055124000000022 |
| Inchi | InChI=1S/C23H32O7/c1-11(10-30-12(2)24)13-16(25)14-15(18(27)17(13)26)23(5)9-7-8-22(3,4)21(23)19(28)20(14)29-6/h11,19-21,25,28H,7-10H2,1-6H3/t11-,19-,20+,21+,23-/m1/s1 |
| Smiles | C[C@H](COC(=O)C)C1=C(C2=C(C(=O)C1=O)[C@]3(CCCC([C@@H]3[C@@H]([C@H]2OC)O)(C)C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clausena Vestita (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Fraxinus Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Isodon Lophanthoides (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Sauromatum Giganteum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Stylophorum Diphyllum (Plant) Rel Props:Source_db:cmaup_ingredients