Schirubridilactone F
PubChem CID: 46880615
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| Compound Synonyms | schirubridilactone F, (1S,3R,7R,10S,12R,13R,17R,18S,19S,21S,22S)-1,12,22-trihydroxy-9,9,18-trimethyl-19-((2R)-4-methyl-5-oxo-2H-furan-2-yl)-4,8,20-trioxahexacyclo(11.10.0.03,7.03,10.014,21.017,21)tricos-14-en-5-one, (1S,3R,7R,10S,12R,13R,17R,18S,19S,21S,22S)-1,12,22-trihydroxy-9,9,18-trimethyl-19-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-4,8,20-trioxahexacyclo[11.10.0.03,7.03,10.014,21.017,21]tricos-14-en-5-one, CHEMBL1076671 |
|---|---|
| Topological Polar Surface Area | 132.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,3R,7R,10S,12R,13R,17R,18S,19S,21S,22S)-1,12,22-trihydroxy-9,9,18-trimethyl-19-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-4,8,20-trioxahexacyclo[11.10.0.03,7.03,10.014,21.017,21]tricos-14-en-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.2 |
| Molecular Formula | C28H36O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DBZQQSSVNJNBJN-HAWFGQBZSA-N |
| Fcsp3 | 0.7857142857142857 |
| Logs | -2.86 |
| Rotatable Bond Count | 1.0 |
| Logd | -0.366 |
| Compound Name | Schirubridilactone F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 516.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 516.236 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 516.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.077639400000002 |
| Inchi | InChI=1S/C28H36O9/c1-12-7-17(34-24(12)32)23-13(2)14-5-6-15-22-16(29)8-18-25(3,4)35-20-9-21(31)36-27(18,20)11-26(22,33)10-19(30)28(14,15)37-23/h6-7,13-14,16-20,22-23,29-30,33H,5,8-11H2,1-4H3/t13-,14+,16+,17+,18-,19-,20+,22+,23-,26-,27+,28-/m0/s1 |
| Smiles | C[C@H]1[C@H]2CC=C3[C@@]2([C@H](C[C@]4([C@H]3[C@@H](C[C@@H]5[C@]6(C4)[C@@H](CC(=O)O6)OC5(C)C)O)O)O)O[C@@H]1[C@H]7C=C(C(=O)O7)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Rubriflora (Plant) Rel Props:Source_db:cmaup_ingredients