(1R,1'R,2R,2'R,3R,5S,5'S,6R,9S,9'S,10S,10'R,11S,11'R,12R,13S)-2,2',3,11,12-pentahydroxy-2,2',11,11'-tetramethyl-6'-methylidenespiro[8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecane-6,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-7,7'-dione
PubChem CID: 145951438
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4173719 |
|---|---|
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1330.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | (1R,1'R,2R,2'R,3R,5S,5'S,6R,9S,9'S,10S,10'R,11S,11'R,12R,13S)-2,2',3,11,12-pentahydroxy-2,2',11,11'-tetramethyl-6'-methylidenespiro[8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecane-6,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-7,7'-dione |
| Prediction Hob | 0.0 |
| Xlogp | -0.2 |
| Molecular Formula | C30H38O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VAKFOWZJTOJYTQ-DUHMKJCOSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.724 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.142 |
| Compound Name | (1R,1'R,2R,2'R,3R,5S,5'S,6R,9S,9'S,10S,10'R,11S,11'R,12R,13S)-2,2',3,11,12-pentahydroxy-2,2',11,11'-tetramethyl-6'-methylidenespiro[8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecane-6,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-7,7'-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 558.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 558.246 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 558.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.152268800000002 |
| Inchi | InChI=1S/C30H38O10/c1-12-13-6-7-25(3,35)28-9-8-24(2,18(28)16(13)38-22(12)33)29(11-28)14-10-15(31)27(5,37)30-19(17(14)39-23(29)34)26(4,36)20(32)21(30)40-30/h8-9,13-21,31-32,35-37H,1,6-7,10-11H2,2-5H3/t13-,14+,15+,16-,17-,18+,19-,20+,21-,24+,25+,26-,27+,28-,29-,30+/m0/s1 |
| Smiles | C[C@]1(CC[C@@H]2[C@@H]([C@H]3[C@]14C[C@]5([C@@]3(C=C4)C)[C@@H]6C[C@H]([C@@]([C@@]78[C@@H]([C@H]6OC5=O)[C@]([C@@H]([C@@H]7O8)O)(C)O)(C)O)O)OC(=O)C2=C)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chrysanthemum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients