18-Hydroxywithanolide D
PubChem CID: 21606687
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| Compound Synonyms | 18-hydroxywithanolide D, (1S,2R,6S,7R,9R,11S,12S,15S,16R)-15-((1R)-1-((2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl)-6-hydroxy-16-(hydroxymethyl)-2-methyl-8-oxapentacyclo(9.7.0.02,7.07,9.012,16)octadec-4-en-3-one, (1S,2R,6S,7R,9R,11S,12S,15S,16R)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-6-hydroxy-16-(hydroxymethyl)-2-methyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one, CHEMBL505240, 296268-74-1 |
|---|---|
| Topological Polar Surface Area | 117.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,2R,6S,7R,9R,11S,12S,15S,16R)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-6-hydroxy-16-(hydroxymethyl)-2-methyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.7 |
| Molecular Formula | C28H38O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RWEADYYIUOTOIX-SCDNSAQNSA-N |
| Fcsp3 | 0.7857142857142857 |
| Logs | -4.398 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.93 |
| Compound Name | 18-Hydroxywithanolide D |
| 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 | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.736251000000002 |
| Inchi | InChI=1S/C28H38O7/c1-14-11-22(34-24(32)15(14)2)26(4,33)19-6-5-18-16-12-23-28(35-23)21(31)8-7-20(30)25(28,3)17(16)9-10-27(18,19)13-29/h7-8,16-19,21-23,29,31,33H,5-6,9-13H2,1-4H3/t16-,17+,18+,19-,21+,22-,23-,25+,26-,27-,28-/m1/s1 |
| Smiles | CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=C[C@@H]6O)C)O5)CO)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Physalis Philadelphica (Plant) Rel Props:Source_db:cmaup_ingredients