(8R,9S,10R,13S,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-17-hydroxy-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID: 162902831
Connections displayed (default: 10).
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| Topological Polar Surface Area | 37.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 748.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (8R,9S,10R,13S,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-17-hydroxy-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.9 |
| Molecular Formula | C28H44O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KWNYTPSKDBPUHA-KBCVDXQTSA-N |
| Fcsp3 | 0.8214285714285714 |
| Logs | -4.163 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.127 |
| Compound Name | (8R,9S,10R,13S,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-17-hydroxy-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 412.334 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.334 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 412.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.760279600000002 |
| Inchi | InChI=1S/C28H44O2/c1-18(2)19(3)7-8-20(4)28(30)16-13-25-23-10-9-21-17-22(29)11-14-26(21,5)24(23)12-15-27(25,28)6/h9-10,17-20,23-25,30H,7-8,11-16H2,1-6H3/t19-,20-,23-,24+,25+,26+,27+,28-/m1/s1 |
| Smiles | C[C@H](CC[C@@H](C)[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=CC4=CC(=O)CC[C@]34C)C)O)C(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eria Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eucalyptus Froggattii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pistacia Mexicana (Plant) Rel Props:Source_db:cmaup_ingredients