[(3S,4aS)-5-acetyloxy-6,8,10-trihydroxy-1,1,4a-trimethyl-9-oxo-7-(2-propan-2-yloxypropyl)-3,4-dihydro-2H-phenanthren-3-yl] acetate
PubChem CID: 10864069
Connections displayed (default: 10).
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| Topological Polar Surface Area | 140.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 922.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(3S,4aS)-5-acetyloxy-6,8,10-trihydroxy-1,1,4a-trimethyl-9-oxo-7-(2-propan-2-yloxypropyl)-3,4-dihydro-2H-phenanthren-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Molecular Formula | C27H36O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QIAMFIJMBWZPBO-PDLOUIDQSA-N |
| Fcsp3 | 0.5925925925925926 |
| Logs | -4.261 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.421 |
| Compound Name | [(3S,4aS)-5-acetyloxy-6,8,10-trihydroxy-1,1,4a-trimethyl-9-oxo-7-(2-propan-2-yloxypropyl)-3,4-dihydro-2H-phenanthren-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 504.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 504.236 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 504.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.392404533333336 |
| Inchi | InChI=1S/C27H36O9/c1-12(2)34-13(3)9-17-20(30)18-19(24(21(17)31)36-15(5)29)27(8)11-16(35-14(4)28)10-26(6,7)25(27)23(33)22(18)32/h12-13,16,30-31,33H,9-11H2,1-8H3/t13?,16-,27+/m0/s1 |
| Smiles | CC(C)OC(C)CC1=C(C2=C(C(=C1O)OC(=O)C)[C@]3(C[C@H](CC(C3=C(C2=O)O)(C)C)OC(=O)C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coleus Xanthanthus (Plant) Rel Props:Source_db:cmaup_ingredients