Schisandilactone J
PubChem CID: 46918921
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| Compound Synonyms | Schisandilactone J, (1S,3S,5S,7S,8R,10R,14R,16S,19S,21R,22R,23S,26S,27R,30R)-21,22-dihydroxy-8-(hydroxymethyl)-8,19,21,26-tetramethyl-4,9,13,24,28,29-hexaoxanonacyclo(14.12.1.11,19.03,5.03,16.07,14.010,14.023,27.022,30)triacontane-2,12,20,25-tetrone, (1S,3S,5S,7S,8R,10R,14R,16S,19S,21R,22R,23S,26S,27R,30R)-21,22-dihydroxy-8-(hydroxymethyl)-8,19,21,26-tetramethyl-4,9,13,24,28,29-hexaoxanonacyclo[14.12.1.11,19.03,5.03,16.07,14.010,14.023,27.022,30]triacontane-2,12,20,25-tetrone, CHEMBL1215359 |
|---|---|
| Topological Polar Surface Area | 188.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1430.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (1S,3S,5S,7S,8R,10R,14R,16S,19S,21R,22R,23S,26S,27R,30R)-21,22-dihydroxy-8-(hydroxymethyl)-8,19,21,26-tetramethyl-4,9,13,24,28,29-hexaoxanonacyclo[14.12.1.11,19.03,5.03,16.07,14.010,14.023,27.022,30]triacontane-2,12,20,25-tetrone |
| Prediction Hob | 0.0 |
| Xlogp | -2.0 |
| Molecular Formula | C29H34O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OUQYRJUFEBJOFR-DLYPHWOPSA-N |
| Fcsp3 | 0.8620689655172413 |
| Logs | -4.227 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.211 |
| Compound Name | Schisandilactone J |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 590.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 590.2 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 590.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1503836000000023 |
| Inchi | InChI=1S/C29H34O13/c1-11-16-17(37-18(11)32)27(36)19-22(2,20(33)24(27,4)35)5-6-25-9-26-12(23(3,10-30)38-13(26)8-15(31)40-26)7-14-28(25,39-14)21(34)29(19,41-16)42-25/h11-14,16-17,19,30,35-36H,5-10H2,1-4H3/t11-,12-,13+,14-,16+,17-,19+,22-,23-,24-,25-,26+,27-,28+,29-/m0/s1 |
| Smiles | C[C@H]1[C@@H]2[C@@H]([C@@]3([C@H]4[C@](CC[C@]56C[C@@]78[C@@H](C[C@H]9[C@@]5(O9)C(=O)[C@@]4(O2)O6)[C@](O[C@@H]7CC(=O)O8)(C)CO)(C(=O)[C@]3(C)O)C)O)OC1=O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Propinqua (Plant) Rel Props:Source_db:cmaup_ingredients