(1S,2R,7S,9R,11S,12S,16S)-15-[(2R,3R)-2,3-dihydroxy-4-[(3S,4R)-4-methyl-5-oxooxolan-3-yl]butan-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-3-one
PubChem CID: 145978763
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| Compound Synonyms | CHEMBL4205395 |
|---|---|
| Topological Polar Surface Area | 96.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,2R,7S,9R,11S,12S,16S)-15-[(2R,3R)-2,3-dihydroxy-4-[(3S,4R)-4-methyl-5-oxooxolan-3-yl]butan-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.8 |
| Molecular Formula | C28H38O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SXQXOIMXUWUPCG-JNEMENPDSA-N |
| Fcsp3 | 0.7857142857142857 |
| Logs | -4.519 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.691 |
| Compound Name | (1S,2R,7S,9R,11S,12S,16S)-15-[(2R,3R)-2,3-dihydroxy-4-[(3S,4R)-4-methyl-5-oxooxolan-3-yl]butan-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 470.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.267 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 470.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.264057200000002 |
| Inchi | InChI=1S/C28H38O6/c1-15-16(14-33-24(15)31)12-22(30)27(4,32)20-8-7-18-17-13-23-28(34-23)10-5-6-21(29)26(28,3)19(17)9-11-25(18,20)2/h5-6,8,15-19,22-23,30,32H,7,9-14H2,1-4H3/t15-,16-,17+,18+,19+,22-,23-,25+,26+,27-,28-/m1/s1 |
| Smiles | C[C@@H]1[C@@H](COC1=O)C[C@H]([C@@](C)(C2=CC[C@@H]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 |
| 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