(5S)-5-[(1S,3R,8R,10S,11S,12S,15S,16R)-10-hydroxy-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-5-methyloxolan-2-one
PubChem CID: 102176159
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| Topological Polar Surface Area | 63.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 878.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (5S)-5-[(1S,3R,8R,10S,11S,12S,15S,16R)-10-hydroxy-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-5-methyloxolan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.8 |
| Molecular Formula | C27H40O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AMXFRRZRLVMMCY-MGRJXQAESA-N |
| Fcsp3 | 0.925925925925926 |
| Logs | -4.611 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.387 |
| Compound Name | (5S)-5-[(1S,3R,8R,10S,11S,12S,15S,16R)-10-hydroxy-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-5-methyloxolan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 428.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.293 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 428.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.480600600000002 |
| Inchi | InChI=1S/C27H40O4/c1-22(2)18-14-16(28)21-24(4)9-6-17(25(5)10-8-20(30)31-25)23(24,3)12-13-27(21)15-26(18,27)11-7-19(22)29/h16-18,21,28H,6-15H2,1-5H3/t16-,17-,18-,21-,23+,24-,25-,26+,27-/m0/s1 |
| Smiles | C[C@]12CC[C@@]34C[C@@]35CCC(=O)C([C@@H]5C[C@@H]([C@H]4[C@@]1(CC[C@@H]2[C@@]6(CCC(=O)O6)C)C)O)(C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Propinqua (Plant) Rel Props:Source_db:cmaup_ingredients