Propindilactone L
PubChem CID: 70697891
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| Compound Synonyms | Propindilactone L, CHEBI:66777, Q27135407 |
|---|---|
| Topological Polar Surface Area | 171.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | [(1S,3R,6R,7R,10S,13S,14S,15S,17R,18S,19S,21S,22S)-1,6,15-trihydroxy-9,9,14,18-tetramethyl-19-[(1S,2R,5S)-5-methyl-4-oxo-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-5-oxo-4,8,20-trioxahexacyclo[11.10.0.03,7.03,10.014,21.017,21]tricosan-22-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.6 |
| Molecular Formula | C31H42O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QNXUDBSKPLAINI-WBURZMOZSA-N |
| Fcsp3 | 0.9032258064516128 |
| Logs | -4.117 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.17 |
| Compound Name | Propindilactone L |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 606.268 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 606.268 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 606.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.768723000000003 |
| Inchi | InChI=1S/C31H42O12/c1-12-14-9-17(33)27(5)16-8-7-15-26(3,4)41-22-19(34)24(35)43-30(15,22)11-29(16,37)10-18(38-13(2)32)31(14,27)40-20(12)21-23-28(6,42-23)25(36)39-21/h12,14-23,33-34,37H,7-11H2,1-6H3/t12-,14+,15-,16-,17-,18-,19+,20-,21+,22+,23-,27-,28-,29-,30+,31+/m0/s1 |
| Smiles | C[C@H]1[C@H]2C[C@@H]([C@]3([C@@]2([C@H](C[C@]4([C@H]3CC[C@@H]5[C@]6(C4)[C@@H]([C@H](C(=O)O6)O)OC5(C)C)O)OC(=O)C)O[C@@H]1[C@@H]7[C@H]8[C@](O8)(C(=O)O7)C)C)O |
| 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