[(3S,3aS,4S,5aS,5bR,7aS,8S,11aS,11bR,13aS,13bS)-8-ethyl-3-hydroxy-3,5b,8,11a,13a-pentamethyl-13-oxo-1,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-4-yl] acetate
PubChem CID: 162972435
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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 | 886.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(3S,3aS,4S,5aS,5bR,7aS,8S,11aS,11bR,13aS,13bS)-8-ethyl-3-hydroxy-3,5b,8,11a,13a-pentamethyl-13-oxo-1,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-4-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 6.0 |
| Molecular Formula | C29H46O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ASOJSYCLDMSCAP-AAPHDBCPSA-N |
| Fcsp3 | 0.9310344827586208 |
| Logs | -1.262 |
| Rotatable Bond Count | 3.0 |
| Logd | -1.748 |
| Compound Name | [(3S,3aS,4S,5aS,5bR,7aS,8S,11aS,11bR,13aS,13bS)-8-ethyl-3-hydroxy-3,5b,8,11a,13a-pentamethyl-13-oxo-1,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-4-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 | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.383928400000001 |
| Inchi | InChI=1S/C29H46O5/c1-8-25(3)11-9-12-26(4)20(25)10-13-27(5)21(26)15-23(31)28(6)18-16-33-29(7,32)24(18)19(14-22(27)28)34-17(2)30/h18-22,24,32H,8-16H2,1-7H3/t18-,19-,20-,21+,22-,24-,25-,26-,27+,28+,29-/m0/s1 |
| Smiles | CC[C@]1(CCC[C@]2([C@H]1CC[C@@]3([C@@H]2CC(=O)[C@]4([C@H]3C[C@@H]([C@@H]5[C@@H]4CO[C@]5(C)O)OC(=O)C)C)C)C)C |
| Nring | 2.0 |
| 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