(3S,3aS,4S,5aS,5bR,7aS,11aS,11bR,13aS,13bS)-4-hydroxy-3,5b,8,8,11a,13a-hexamethyl-3,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13b-tetradecahydrophenanthro[1,2-g][2]benzofuran-1,13-dione
PubChem CID: 42632549
Connections displayed (default: 10).
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| Topological Polar Surface Area | 63.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 788.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (3S,3aS,4S,5aS,5bR,7aS,11aS,11bR,13aS,13bS)-4-hydroxy-3,5b,8,8,11a,13a-hexamethyl-3,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13b-tetradecahydrophenanthro[1,2-g][2]benzofuran-1,13-dione |
| Prediction Hob | 0.0 |
| Xlogp | 5.4 |
| Molecular Formula | C26H40O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WJSGBVFFQLYGRE-RTOZHXQVSA-N |
| Fcsp3 | 0.9230769230769232 |
| Logs | -4.344 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.054 |
| Compound Name | (3S,3aS,4S,5aS,5bR,7aS,11aS,11bR,13aS,13bS)-4-hydroxy-3,5b,8,8,11a,13a-hexamethyl-3,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13b-tetradecahydrophenanthro[1,2-g][2]benzofuran-1,13-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 416.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.293 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 416.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.843832400000001 |
| Inchi | InChI=1S/C26H40O4/c1-14-20-15(27)12-18-25(5)11-8-16-23(2,3)9-7-10-24(16,4)17(25)13-19(28)26(18,6)21(20)22(29)30-14/h14-18,20-21,27H,7-13H2,1-6H3/t14-,15-,16-,17+,18-,20+,21+,24-,25+,26+/m0/s1 |
| Smiles | C[C@H]1[C@@H]2[C@H](C[C@H]3[C@@]4(CC[C@@H]5[C@@]([C@H]4CC(=O)[C@@]3([C@H]2C(=O)O1)C)(CCCC5(C)C)C)C)O |
| 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