(3S,3aS,4S,5aR,5bR,7aS,8S,11aS,11bR,13aS,13bR)-8-ethyl-4-hydroxy-3,5b,8,11a,13a-pentamethyl-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: 162886870
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| Topological Polar Surface Area | 63.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 807.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (3S,3aS,4S,5aR,5bR,7aS,8S,11aS,11bR,13aS,13bR)-8-ethyl-4-hydroxy-3,5b,8,11a,13a-pentamethyl-3,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13b-tetradecahydrophenanthro[1,2-g][2]benzofuran-1,13-dione |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 6.0 |
| Is Pains | False |
| Molecular Formula | C27H42O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UPOWRANTVKEQGR-UNUBSBBNSA-N |
| Fcsp3 | 0.925925925925926 |
| Rotatable Bond Count | 1.0 |
| Compound Name | (3S,3aS,4S,5aR,5bR,7aS,8S,11aS,11bR,13aS,13bR)-8-ethyl-4-hydroxy-3,5b,8,11a,13a-pentamethyl-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 | 430.308 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 430.308 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 430.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.2049998 |
| Inchi | InChI=1S/C27H42O4/c1-7-24(3)10-8-11-25(4)17(24)9-12-26(5)18(25)14-20(29)27(6)19(26)13-16(28)21-15(2)31-23(30)22(21)27/h15-19,21-22,28H,7-14H2,1-6H3/t15-,16-,17-,18+,19+,21+,22-,24-,25-,26+,27+/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]4C(=O)O[C@H]5C)O)C)C)C)C |
| 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