(2R)-2-[(1S)-1-hydroxy-1-[(7S,8S,9S,10R,13S,14R,17S)-7,14,17-trihydroxy-10,13-dimethyl-1-oxo-2,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
PubChem CID: 145963894
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| Compound Synonyms | CHEMBL4211870 |
|---|---|
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2R)-2-[(1S)-1-hydroxy-1-[(7S,8S,9S,10R,13S,14R,17S)-7,14,17-trihydroxy-10,13-dimethyl-1-oxo-2,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.2 |
| Molecular Formula | C28H38O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IXOQMAZQQAKZCH-NDBONZKESA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -4.718 |
| Rotatable Bond Count | 2.0 |
| Logd | 5.369 |
| Compound Name | (2R)-2-[(1S)-1-hydroxy-1-[(7S,8S,9S,10R,13S,14R,17S)-7,14,17-trihydroxy-10,13-dimethyl-1-oxo-2,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.262 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 486.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4998510000000014 |
| Inchi | InChI=1S/C28H38O7/c1-15-13-21(35-23(31)16(15)2)26(5,32)28(34)12-11-27(33)22-18(9-10-24(27,28)3)25(4)17(14-19(22)29)7-6-8-20(25)30/h6-7,14,18-19,21-22,29,32-34H,8-13H2,1-5H3/t18-,19-,21+,22-,24-,25-,26-,27+,28-/m0/s1 |
| Smiles | CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@@]2(CC[C@@]3([C@@]2(CC[C@H]4[C@H]3[C@H](C=C5[C@@]4(C(=O)CC=C5)C)O)C)O)O)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Physalis Peruviana (Plant) Rel Props:Source_db:cmaup_ingredients