(3S,5aR,5bR,7aS,11aS,11bR,13aS)-3,5b,8,8,11a,13a-hexamethyl-3,4,5,5a,6,7,7a,9,10,11,11b,12-dodecahydrophenanthro[1,2-g][2]benzofuran-1,13-dione
PubChem CID: 163082752
Connections displayed (default: 10).
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| Topological Polar Surface Area | 43.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 822.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (3S,5aR,5bR,7aS,11aS,11bR,13aS)-3,5b,8,8,11a,13a-hexamethyl-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 | 6.1 |
| Molecular Formula | C26H38O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VFRNXSMOWWJWSC-MIJWNDIOSA-N |
| Fcsp3 | 0.8461538461538461 |
| Logs | -5.321 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.992 |
| Compound Name | (3S,5aR,5bR,7aS,11aS,11bR,13aS)-3,5b,8,8,11a,13a-hexamethyl-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 | 398.282 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 398.282 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 398.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.147939400000001 |
| Inchi | InChI=1S/C26H38O3/c1-15-16-8-9-18-25(5)13-10-17-23(2,3)11-7-12-24(17,4)19(25)14-20(27)26(18,6)21(16)22(28)29-15/h15,17-19H,7-14H2,1-6H3/t15-,17-,18+,19+,24-,25-,26+/m0/s1 |
| Smiles | C[C@H]1C2=C(C(=O)O1)[C@@]3([C@H](CC2)[C@@]4(CC[C@@H]5[C@@]([C@H]4CC3=O)(CCCC5(C)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