Propindilactone J
PubChem CID: 24971178
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| Compound Synonyms | Propindilactone J, 1049779-31-8, PropindilactoneJ |
|---|---|
| Topological Polar Surface Area | 121.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1S,3R,7R,10S,13R,14R,16S,18R,19S,20R)-1-hydroxy-9,9,19-trimethyl-18-[(1R)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5-oxo-4,8,15-trioxahexacyclo[11.8.0.03,7.03,10.014,16.014,19]henicosan-20-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Molecular Formula | C31H42O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KZHVPBQMTQUVNA-CGOUQHHFSA-N |
| Fcsp3 | 0.8387096774193549 |
| Logs | -4.599 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.879 |
| Compound Name | Propindilactone J |
| 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 | -4.910841600000002 |
| Inchi | InChI=1S/C31H42O9/c1-15-7-8-19(37-26(15)34)16(2)18-11-23-31(39-23)21-10-9-20-27(4,5)38-22-12-25(33)40-30(20,22)14-29(21,35)13-24(28(18,31)6)36-17(3)32/h7,16,18-24,35H,8-14H2,1-6H3/t16-,18-,19-,20+,21-,22-,23+,24-,28+,29+,30-,31+/m1/s1 |
| Smiles | CC1=CC[C@@H](OC1=O)[C@H](C)[C@H]2C[C@H]3[C@@]4([C@@]2([C@@H](C[C@]5([C@H]4CC[C@@H]6[C@]7(C5)[C@@H](CC(=O)O7)OC6(C)C)O)OC(=O)C)C)O3 |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Propinqua (Plant) Rel Props:Source_db:cmaup_ingredients