[(1R,2S,3S,4S,6R,7S,10S,11R,16R,17R)-6-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,17-dihydroxy-16-methoxy-7,11-dimethyl-12-oxo-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-13-en-3-yl] acetate
PubChem CID: 134145874
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| Compound Synonyms | CHEMBL3940343 |
|---|---|
| Topological Polar Surface Area | 132.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1240.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1R,2S,3S,4S,6R,7S,10S,11R,16R,17R)-6-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,17-dihydroxy-16-methoxy-7,11-dimethyl-12-oxo-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-13-en-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Molecular Formula | C31H42O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BUKHJXCFPRJGQO-KRPMYXOMSA-N |
| Fcsp3 | 0.7741935483870968 |
| Logs | -4.608 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.055 |
| Compound Name | [(1R,2S,3S,4S,6R,7S,10S,11R,16R,17R)-6-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,17-dihydroxy-16-methoxy-7,11-dimethyl-12-oxo-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-13-en-3-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 | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.315641600000002 |
| Inchi | InChI=1S/C31H42O9/c1-15-13-21(39-26(35)16(15)2)17(3)31-25(40-31)24(38-18(4)32)30(36)20-14-23(34)29(37-7)11-8-9-22(33)28(29,6)19(20)10-12-27(30,31)5/h8-9,17,19-21,23-25,34,36H,10-14H2,1-7H3/t17-,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]([C@@]6([C@@]5(C(=O)C=CC6)C)OC)O)C)O)OC(=O)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Physalis Angulata (Plant) Rel Props:Source_db:cmaup_ingredients