(3S,5aR,5bR,7aR,8S,11aS,11bR,13aS)-8-ethyl-3,5b,8,11a,13a-pentamethyl-3,4,5,5a,6,7,7a,9,10,11,11b,12-dodecahydrophenanthro[1,2-g][2]benzofuran-1,13-dione
PubChem CID: 162948438
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 43.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 841.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3S,5aR,5bR,7aR,8S,11aS,11bR,13aS)-8-ethyl-3,5b,8,11a,13a-pentamethyl-3,4,5,5a,6,7,7a,9,10,11,11b,12-dodecahydrophenanthro[1,2-g][2]benzofuran-1,13-dione |
| Prediction Hob | 0.0 |
| Xlogp | 6.6 |
| Molecular Formula | C27H40O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OTZAFYKTECUBAV-CHELDCNLSA-N |
| Fcsp3 | 0.8518518518518519 |
| Logs | -5.117 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.909 |
| Compound Name | (3S,5aR,5bR,7aR,8S,11aS,11bR,13aS)-8-ethyl-3,5b,8,11a,13a-pentamethyl-3,4,5,5a,6,7,7a,9,10,11,11b,12-dodecahydrophenanthro[1,2-g][2]benzofuran-1,13-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 412.298 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.298 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 412.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.5091068000000005 |
| Inchi | InChI=1S/C27H40O3/c1-7-24(3)12-8-13-25(4)18(24)11-14-26(5)19-10-9-17-16(2)30-23(29)22(17)27(19,6)21(28)15-20(25)26/h16,18-20H,7-15H2,1-6H3/t16-,18+,19+,20+,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]3CCC5=C4C(=O)O[C@H]5C)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