(3R,4S)-4-[(2R,3R)-2,3-dihydroxy-3-[(8R,9S,10R,13R,14R,17S)-14-hydroxy-10,13-dimethyl-1-oxo-7,8,9,11,12,15,16,17-octahydro-4H-cyclopenta[a]phenanthren-17-yl]butyl]-3-methyloxolan-2-one
PubChem CID: 145967087
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| Compound Synonyms | CHEMBL4209745 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 955.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (3R,4S)-4-[(2R,3R)-2,3-dihydroxy-3-[(8R,9S,10R,13R,14R,17S)-14-hydroxy-10,13-dimethyl-1-oxo-7,8,9,11,12,15,16,17-octahydro-4H-cyclopenta[a]phenanthren-17-yl]butyl]-3-methyloxolan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.8 |
| Molecular Formula | C28H40O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WOPJAFWIJDQFEV-YLMXXEPMSA-N |
| Fcsp3 | 0.7857142857142857 |
| Logs | -4.477 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.385 |
| Compound Name | (3R,4S)-4-[(2R,3R)-2,3-dihydroxy-3-[(8R,9S,10R,13R,14R,17S)-14-hydroxy-10,13-dimethyl-1-oxo-7,8,9,11,12,15,16,17-octahydro-4H-cyclopenta[a]phenanthren-17-yl]butyl]-3-methyloxolan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 472.282 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.282 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 472.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.282856400000001 |
| Inchi | InChI=1S/C28H40O6/c1-16-17(15-34-24(16)31)14-23(30)27(4,32)21-11-13-28(33)20-9-8-18-6-5-7-22(29)26(18,3)19(20)10-12-25(21,28)2/h5,7-8,16-17,19-21,23,30,32-33H,6,9-15H2,1-4H3/t16-,17-,19+,20-,21+,23-,25-,26+,27-,28-/m1/s1 |
| Smiles | C[C@@H]1[C@@H](COC1=O)C[C@H]([C@@](C)([C@H]2CC[C@@]3([C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(C(=O)C=CC5)C)C)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Physalis Peruviana (Plant) Rel Props:Source_db:cmaup_ingredients