(1S,2R,7S,9R,11R,12R,15S,16S)-12,15-dihydroxy-15-[(1S)-1-hydroxy-1-[(2R,3S)-3-hydroxy-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
PubChem CID: 145978387
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| Compound Synonyms | CHEMBL4207508 |
|---|---|
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,2R,7S,9R,11R,12R,15S,16S)-12,15-dihydroxy-15-[(1S)-1-hydroxy-1-[(2R,3S)-3-hydroxy-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.2 |
| Molecular Formula | C28H38O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ITWIKFICVAIMTA-BKBFHZDGSA-N |
| Fcsp3 | 0.7857142857142857 |
| Logs | -3.632 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.482 |
| Compound Name | (1S,2R,7S,9R,11R,12R,15S,16S)-12,15-dihydroxy-15-[(1S)-1-hydroxy-1-[(2R,3S)-3-hydroxy-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 502.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 502.257 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 502.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5675448000000016 |
| Inchi | InChI=1S/C28H38O8/c1-14-15(2)22(31)35-21(20(14)30)25(5,32)28(34)12-11-26(33)17-13-19-27(36-19)9-6-7-18(29)24(27,4)16(17)8-10-23(26,28)3/h6-7,16-17,19-21,30,32-34H,8-13H2,1-5H3/t16-,17+,19+,20-,21+,23-,24-,25-,26+,27+,28-/m0/s1 |
| Smiles | CC1=C(C(=O)O[C@H]([C@H]1O)[C@@](C)([C@@]2(CC[C@@]3([C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=CC6)C)O5)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