methyl (1R,4aS,9S,10S,10aR)-10-acetyloxy-5,9-dihydroxy-1,4a-dimethyl-2-oxo-7-propan-2-yl-10,10a-dihydro-9H-phenanthrene-1-carboxylate
PubChem CID: 15390948
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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 | 759.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (1R,4aS,9S,10S,10aR)-10-acetyloxy-5,9-dihydroxy-1,4a-dimethyl-2-oxo-7-propan-2-yl-10,10a-dihydro-9H-phenanthrene-1-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C23H28O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ROWKODQLOIEBHL-XCWFNORRSA-N |
| Fcsp3 | 0.5217391304347826 |
| Logs | -3.671 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.958 |
| Compound Name | methyl (1R,4aS,9S,10S,10aR)-10-acetyloxy-5,9-dihydroxy-1,4a-dimethyl-2-oxo-7-propan-2-yl-10,10a-dihydro-9H-phenanthrene-1-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 416.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 416.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.0860140000000005 |
| Inchi | InChI=1S/C23H28O7/c1-11(2)13-9-14-17(15(25)10-13)22(4)8-7-16(26)23(5,21(28)29-6)20(22)19(18(14)27)30-12(3)24/h7-11,18-20,25,27H,1-6H3/t18-,19+,20+,22+,23-/m0/s1 |
| Smiles | CC(C)C1=CC2=C(C(=C1)O)[C@]3(C=CC(=O)[C@]([C@@H]3[C@@H]([C@H]2O)OC(=O)C)(C)C(=O)OC)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Leonurus Sibiricus (Plant) Rel Props:Source_db:cmaup_ingredients