[(3S,4aS)-5-hydroxy-1,1,4a-trimethyl-6-oxo-7-propan-2-yl-3,4-dihydro-2H-phenanthren-3-yl] 3,4-dihydroxybenzoate
PubChem CID: 10389067
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| Topological Polar Surface Area | 104.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 994.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(3S,4aS)-5-hydroxy-1,1,4a-trimethyl-6-oxo-7-propan-2-yl-3,4-dihydro-2H-phenanthren-3-yl] 3,4-dihydroxybenzoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.9 |
| Molecular Formula | C27H30O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ODFVSDJLTCHLCV-SOKVYYICSA-N |
| Fcsp3 | 0.4074074074074074 |
| Logs | -3.53 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.463 |
| Compound Name | [(3S,4aS)-5-hydroxy-1,1,4a-trimethyl-6-oxo-7-propan-2-yl-3,4-dihydro-2H-phenanthren-3-yl] 3,4-dihydroxybenzoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 450.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 450.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 450.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.584537654545454 |
| Inchi | InChI=1S/C27H30O6/c1-14(2)18-10-15-7-9-21-26(3,4)12-17(13-27(21,5)22(15)24(31)23(18)30)33-25(32)16-6-8-19(28)20(29)11-16/h6-11,14,17,28-29,31H,12-13H2,1-5H3/t17-,27-/m0/s1 |
| Smiles | CC(C)C1=CC2=CC=C3[C@@](C2=C(C1=O)O)(C[C@H](CC3(C)C)OC(=O)C4=CC(=C(C=C4)O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Plectranthus Nummularius (Plant) Rel Props:Source_db:cmaup_ingredients