[(3R,5bR,7aS,8S,11aS,11bR,13S,13aS)-8-ethyl-3-hydroxy-3,5b,8,11a,13a-pentamethyl-1,4-dioxo-7,7a,9,10,11,11b,12,13-octahydro-6H-phenanthro[2,1-e][2]benzofuran-13-yl] acetate
PubChem CID: 163099839
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 89.9 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(3R,5bR,7aS,8S,11aS,11bR,13S,13aS)-8-ethyl-3-hydroxy-3,5b,8,11a,13a-pentamethyl-1,4-dioxo-7,7a,9,10,11,11b,12,13-octahydro-6H-phenanthro[2,1-e][2]benzofuran-13-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 5.6 |
| Molecular Formula | C29H40O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LEXVBVVQWQXNHX-RXBKLAQBSA-N |
| Fcsp3 | 0.7586206896551724 |
| Logs | -4.918 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.113 |
| Compound Name | [(3R,5bR,7aS,8S,11aS,11bR,13S,13aS)-8-ethyl-3-hydroxy-3,5b,8,11a,13a-pentamethyl-1,4-dioxo-7,7a,9,10,11,11b,12,13-octahydro-6H-phenanthro[2,1-e][2]benzofuran-13-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.282 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.282 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 484.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.187324600000002 |
| Inchi | InChI=1S/C29H40O6/c1-8-25(3)11-9-12-26(4)18(25)10-13-27(5)19(26)15-21(34-16(2)30)28(6)20(27)14-17(31)22-23(28)24(32)35-29(22,7)33/h14,18-19,21,33H,8-13,15H2,1-7H3/t18-,19+,21-,25-,26-,27+,28+,29+/m0/s1 |
| Smiles | CC[C@]1(CCC[C@]2([C@H]1CC[C@@]3([C@@H]2C[C@@H]([C@]4(C3=CC(=O)C5=C4C(=O)O[C@@]5(C)O)C)OC(=O)C)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Uncaria Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Xanthorrhoea Resinosa (Plant) Rel Props:Source_db:cmaup_ingredients