Schigrandilactone A
PubChem CID: 44482062
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| Compound Synonyms | Schigrandilactone A, (1S,3R,3'S,7R,9R,10S,13S,15R,17R,18S,19S,21S,25S)-13-hydroxy-9-(hydroxymethyl)-3',9,19,21-tetramethylspiro(4,8,16,24-tetraoxaheptacyclo(13.8.1.115,18.01,13.03,7.03,10.021,25)pentacosane-17,5'-oxolane)-2',5,14,20-tetrone, (1S,3R,3'S,7R,9R,10S,13S,15R,17R,18S,19S,21S,25S)-13-hydroxy-9-(hydroxymethyl)-3',9,19,21-tetramethylspiro[4,8,16,24-tetraoxaheptacyclo[13.8.1.115,18.01,13.03,7.03,10.021,25]pentacosane-17,5'-oxolane]-2',5,14,20-tetrone, CHEMBL1078811, (2R,2aS,3S,4'S,4aS,6aS,7aR,10aR,12R,12aS,14aS,15aR,15bS)-14a-Hydroxy-12-(hydroxymethyl)-3,4',4a,12-tetramethyldecahydro-2aH,3'H,9H-spiro[6a,15a-epoxy-1,8,11-trioxacyclopenta[c]pentaleno[1',6':4,5,6]cycloocta[1,2-f]azulene-2,2'-furan]-4,5',9,15(3H,4'H,12H)-tetrone, (3'S,5R)-hydroxy-(hydroxymethyl)-3'-tetramethyl-spiro[[?]-5,5'-tetrahydrofuran]-2'-tetrone |
|---|---|
| Topological Polar Surface Area | 155.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1300.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (1S,3R,3'S,7R,9R,10S,13S,15R,17R,18S,19S,21S,25S)-13-hydroxy-9-(hydroxymethyl)-3',9,19,21-tetramethylspiro[4,8,16,24-tetraoxaheptacyclo[13.8.1.115,18.01,13.03,7.03,10.021,25]pentacosane-17,5'-oxolane]-2',5,14,20-tetrone |
| Prediction Hob | 0.0 |
| Xlogp | 0.1 |
| Molecular Formula | C29H36O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KWZAQNBIRDZLHQ-LVMPUJEKSA-N |
| Fcsp3 | 0.8620689655172413 |
| Logs | -4.147 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.572 |
| Compound Name | Schigrandilactone A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 560.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 560.226 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 560.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3378952000000006 |
| Inchi | InChI=1S/C29H36O11/c1-13-10-28(38-21(13)33)18-14(2)20(32)23(3)7-8-25-11-26-15(24(4,12-30)36-16(26)9-17(31)37-26)5-6-27(25,35)22(34)29(39-25,40-28)19(18)23/h13-16,18-19,30,35H,5-12H2,1-4H3/t13-,14-,15-,16+,18-,19-,23-,24-,25-,26+,27+,28-,29+/m0/s1 |
| Smiles | C[C@H]1C[C@]2([C@H]3[C@@H](C(=O)[C@@]4([C@H]3[C@@]5(O2)C(=O)[C@@]6(CC[C@H]7[C@](O[C@H]8[C@]7(C[C@@]6(O5)CC4)OC(=O)C8)(C)CO)O)C)C)OC1=O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients