[(3S,3aR,5aS,5bR,7aS,8S,11aS,11bR,13S,13aS,13bS)-8-ethyl-3-hydroxy-3,5b,8,11a,13a-pentamethyl-3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-1H-phenanthro[2,1-e][2]benzofuran-13-yl] acetate
PubChem CID: 162951741
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| Topological Polar Surface Area | 55.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 811.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(3S,3aR,5aS,5bR,7aS,8S,11aS,11bR,13S,13aS,13bS)-8-ethyl-3-hydroxy-3,5b,8,11a,13a-pentamethyl-3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-1H-phenanthro[2,1-e][2]benzofuran-13-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 7.5 |
| Molecular Formula | C29H48O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FPPRCVBKFVLLRK-GWLWVJDJSA-N |
| Fcsp3 | 0.9655172413793104 |
| Logs | -4.964 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.371 |
| Compound Name | [(3S,3aR,5aS,5bR,7aS,8S,11aS,11bR,13S,13aS,13bS)-8-ethyl-3-hydroxy-3,5b,8,11a,13a-pentamethyl-3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-1H-phenanthro[2,1-e][2]benzofuran-13-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 460.355 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 460.355 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 460.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.223333800000001 |
| Inchi | InChI=1S/C29H48O4/c1-8-25(3)13-9-14-26(4)21(25)12-15-27(5)22-11-10-19-20(17-32-29(19,7)31)28(22,6)24(16-23(26)27)33-18(2)30/h19-24,31H,8-17H2,1-7H3/t19-,20+,21+,22+,23-,24+,25+,26+,27+,28-,29+/m1/s1 |
| Smiles | CC[C@]1(CCC[C@]2([C@H]1CC[C@@]3([C@@H]2C[C@@H]([C@]4([C@H]3CC[C@@H]5[C@@H]4CO[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 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