[(2S,2'S,4S,4'R,5'R,5'aS,6'S,8'S,9'aR,10'S,10'aS)-8'-acetyloxy-2',4',5',6'-tetrahydroxy-2-(4-hydroxyphenyl)-10'a-(2-hydroxypropan-2-yl)-3',5'a-dimethylspiro[1,3-dioxolane-4,9'-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulene]-10'-yl] benzoate
PubChem CID: 11296819
Connections displayed (default: 10).
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| Topological Polar Surface Area | 192.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(2S,2'S,4S,4'R,5'R,5'aS,6'S,8'S,9'aR,10'S,10'aS)-8'-acetyloxy-2',4',5',6'-tetrahydroxy-2-(4-hydroxyphenyl)-10'a-(2-hydroxypropan-2-yl)-3',5'a-dimethylspiro[1,3-dioxolane-4,9'-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulene]-10'-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Molecular Formula | C36H44O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VDJQDRDWUJZRBJ-SMEZGAEJSA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -4.872 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.745 |
| Compound Name | [(2S,2'S,4S,4'R,5'R,5'aS,6'S,8'S,9'aR,10'S,10'aS)-8'-acetyloxy-2',4',5',6'-tetrahydroxy-2-(4-hydroxyphenyl)-10'a-(2-hydroxypropan-2-yl)-3',5'a-dimethylspiro[1,3-dioxolane-4,9'-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulene]-10'-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 668.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 668.283 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 668.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.187963200000003 |
| Inchi | InChI=1S/C36H44O12/c1-18-23(39)16-35(33(3,4)44)26(18)27(41)29(42)34(5)24(40)15-25(46-19(2)37)36(17-45-32(48-36)21-11-13-22(38)14-12-21)28(34)30(35)47-31(43)20-9-7-6-8-10-20/h6-14,23-25,27-30,32,38-42,44H,15-17H2,1-5H3/t23-,24-,25-,27+,28-,29-,30-,32-,34+,35-,36-/m0/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@]4([C@H]3[C@@H]([C@@]2(C[C@@H]1O)C(C)(C)O)OC(=O)C5=CC=CC=C5)CO[C@@H](O4)C6=CC=C(C=C6)O)OC(=O)C)O)C)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Equisetum Hyemale (Plant) Rel Props:Source_db:cmaup_ingredients