[(5R,7R,8R,9R,10R,12S,13S,17R)-7-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-17-(5-oxo-1,2-dihydropyrrol-4-yl)-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-12-yl] acetate
PubChem CID: 5322179
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| Topological Polar Surface Area | 92.7 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(5R,7R,8R,9R,10R,12S,13S,17R)-7-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-17-(5-oxo-1,2-dihydropyrrol-4-yl)-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-12-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Molecular Formula | C28H37NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QJFDATLJUPEHJF-LXEMIKRWSA-N |
| Fcsp3 | 0.6785714285714286 |
| Logs | -4.345 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.406 |
| Compound Name | [(5R,7R,8R,9R,10R,12S,13S,17R)-7-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-17-(5-oxo-1,2-dihydropyrrol-4-yl)-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-12-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 467.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 467.267 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 467.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.6642572000000015 |
| Inchi | InChI=1S/C28H37NO5/c1-15(30)34-23-14-20-26(4)11-9-21(31)25(2,3)19(26)13-22(32)28(20,6)18-8-7-17(27(18,23)5)16-10-12-29-24(16)33/h8-11,17,19-20,22-23,32H,7,12-14H2,1-6H3,(H,29,33)/t17-,19-,20+,22+,23-,26-,27-,28-/m0/s1 |
| Smiles | CC(=O)O[C@H]1C[C@@H]2[C@]3(C=CC(=O)C([C@@H]3C[C@H]([C@]2(C4=CC[C@H]([C@]14C)C5=CCNC5=O)C)O)(C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Turraea Parvifolia (Plant) Rel Props:Source_db:cmaup_ingredients