[(3S,3aS,4S,5aS,5bR,7aS,8S,11aS,11bR,13S,13aS,13bS)-8-ethyl-4-hydroxy-3,5b,8,11a,13a-pentamethyl-1-oxo-3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-3H-phenanthro[2,1-e][2]benzofuran-13-yl] acetate
PubChem CID: 162855296
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| Topological Polar Surface Area | 72.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 871.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(3S,3aS,4S,5aS,5bR,7aS,8S,11aS,11bR,13S,13aS,13bS)-8-ethyl-4-hydroxy-3,5b,8,11a,13a-pentamethyl-1-oxo-3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-3H-phenanthro[2,1-e][2]benzofuran-13-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 6.9 |
| Molecular Formula | C29H46O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DWSHHFRADRKJSA-ZFODLEMHSA-N |
| Fcsp3 | 0.9310344827586208 |
| Logs | -4.562 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.97 |
| Compound Name | [(3S,3aS,4S,5aS,5bR,7aS,8S,11aS,11bR,13S,13aS,13bS)-8-ethyl-4-hydroxy-3,5b,8,11a,13a-pentamethyl-1-oxo-3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-3H-phenanthro[2,1-e][2]benzofuran-13-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 474.335 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 474.335 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 474.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.906828400000002 |
| Inchi | InChI=1S/C29H46O5/c1-8-26(4)11-9-12-27(5)19(26)10-13-28(6)20(27)15-22(34-17(3)30)29(7)21(28)14-18(31)23-16(2)33-25(32)24(23)29/h16,18-24,31H,8-15H2,1-7H3/t16-,18-,19-,20+,21-,22-,23+,24+,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([C@H]3C[C@@H]([C@@H]5[C@@H]4C(=O)O[C@H]5C)O)C)OC(=O)C)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bombax Ceiba (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Juniperus Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Monachosorum Henryi (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Salvia Karabachensis (Plant) Rel Props:Source_db:cmaup_ingredients