3-[(4R,5S,8R,9S,10S,13S,14R,17S)-5,8,9,13-tetramethyl-3-oxo-17-propan-2-yl-1,2,4,6,7,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]propanoic acid
PubChem CID: 163007974
Connections displayed (default: 10).
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| Topological Polar Surface Area | 54.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 728.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 3-[(4R,5S,8R,9S,10S,13S,14R,17S)-5,8,9,13-tetramethyl-3-oxo-17-propan-2-yl-1,2,4,6,7,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]propanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 7.2 |
| Molecular Formula | C27H44O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KZASYHCOTWMXPE-FPBFVKGXSA-N |
| Fcsp3 | 0.925925925925926 |
| Logs | -5.348 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.418 |
| Compound Name | 3-[(4R,5S,8R,9S,10S,13S,14R,17S)-5,8,9,13-tetramethyl-3-oxo-17-propan-2-yl-1,2,4,6,7,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]propanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 416.329 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.329 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 416.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.701505200000001 |
| Inchi | InChI=1S/C27H44O3/c1-17(2)18-7-10-21-24(18,3)13-15-27(6)22-11-9-20(28)19(8-12-23(29)30)25(22,4)14-16-26(21,27)5/h17-19,21-22H,7-16H2,1-6H3,(H,29,30)/t18-,19-,21+,22-,24-,25+,26+,27-/m0/s1 |
| Smiles | CC(C)[C@@H]1CC[C@@H]2[C@]1(CC[C@@]3([C@@]2(CC[C@]4([C@@H]3CCC(=O)[C@@H]4CCC(=O)O)C)C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agathis Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Daiswa Dunniana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Echium Italicum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Salvia Oxyodon (Plant) Rel Props:Source_db:cmaup_ingredients