[(1S,2R,5S,7S,9R,11R,12S,13S,14S,16R,17S)-16-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-12-hydroxy-5-methoxy-2,17-dimethyl-3-oxo-8,15-dioxahexacyclo[9.8.0.02,7.07,9.012,17.014,16]nonadecan-13-yl] acetate
PubChem CID: 134153165
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| Compound Synonyms | CHEMBL3973681 |
|---|---|
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1240.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(1S,2R,5S,7S,9R,11R,12S,13S,14S,16R,17S)-16-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-12-hydroxy-5-methoxy-2,17-dimethyl-3-oxo-8,15-dioxahexacyclo[9.8.0.02,7.07,9.012,17.014,16]nonadecan-13-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.0 |
| Molecular Formula | C31H42O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QEOZKNYHRLRPDA-GHGYOQCHSA-N |
| Fcsp3 | 0.8387096774193549 |
| Logs | -5.01 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.586 |
| Compound Name | [(1S,2R,5S,7S,9R,11R,12S,13S,14S,16R,17S)-16-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-12-hydroxy-5-methoxy-2,17-dimethyl-3-oxo-8,15-dioxahexacyclo[9.8.0.02,7.07,9.012,17.014,16]nonadecan-13-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 558.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 558.283 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 558.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.240041600000003 |
| Inchi | InChI=1S/C31H42O9/c1-14-10-21(38-26(34)15(14)2)16(3)31-25(40-31)24(37-17(4)32)30(35)20-12-23-29(39-23)13-18(36-7)11-22(33)28(29,6)19(20)8-9-27(30,31)5/h16,18-21,23-25,35H,8-13H2,1-7H3/t16-,18-,19+,20-,21-,23-,24+,25+,27+,28+,29-,30-,31+/m1/s1 |
| Smiles | CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@@]23[C@@H](O2)[C@@H]([C@]4([C@@]3(CC[C@H]5[C@H]4C[C@@H]6[C@]7([C@@]5(C(=O)C[C@H](C7)OC)C)O6)C)O)OC(=O)C)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Physalis Angulata (Plant) Rel Props:Source_db:cmaup_ingredients