Propindilactone m
PubChem CID: 129834084
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| Compound Synonyms | propindilactone m |
|---|---|
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1240.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,3R,7R,10S,13S,14R,15R,17R,18S,19S,21S)-15-hydroxy-9,9,14,18-tetramethyl-19-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]-4,8,20,24-tetraoxaheptacyclo[13.8.1.01,13.03,7.03,10.014,21.017,21]tetracosane-5,16-dione |
| Prediction Hob | 0.0 |
| Xlogp | 1.7 |
| Molecular Formula | C29H36O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TYAQSMZIRZYJCP-WKPKWBBVSA-N |
| Fcsp3 | 0.8275862068965517 |
| Logs | -4.589 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.284 |
| Compound Name | Propindilactone m |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 528.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 528.236 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 528.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.097107600000003 |
| Inchi | InChI=1S/C29H36O9/c1-13-10-15(34-23(13)32)21-14(2)20-22(31)29(33)25(5)17-7-6-16-24(3,4)35-18-11-19(30)36-27(16,18)12-26(17,38-29)8-9-28(20,25)37-21/h10,14-18,20-21,33H,6-9,11-12H2,1-5H3/t14-,15-,16-,17-,18+,20-,21-,25+,26-,27+,28-,29-/m0/s1 |
| Smiles | C[C@@H]1[C@H](O[C@@]23[C@@H]1C(=O)[C@]4([C@@]2([C@@H]5CC[C@@H]6[C@]7(C[C@@]5(O4)CC3)[C@@H](CC(=O)O7)OC6(C)C)C)O)[C@@H]8C=C(C(=O)O8)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Propinqua (Plant) Rel Props:Source_db:cmaup_ingredients