[(1'R,2R,2'R,3'R,5'R,7'S,8'S,9'R,10'R)-2',5',9',10'-tetraacetyloxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-7'-yl] acetate
PubChem CID: 162891601
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 144.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1'R,2R,2'R,3'R,5'R,7'S,8'S,9'R,10'R)-2',5',9',10'-tetraacetyloxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-7'-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Molecular Formula | C30H42O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WNZADBUCPRQCCO-JLJPVNTMSA-N |
| Fcsp3 | 0.7666666666666667 |
| Logs | -4.372 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.934 |
| Compound Name | [(1'R,2R,2'R,3'R,5'R,7'S,8'S,9'R,10'R)-2',5',9',10'-tetraacetyloxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-7'-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 578.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 578.273 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 578.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.159961000000002 |
| Inchi | InChI=1S/C30H42O11/c1-14-10-11-20-24(39-17(4)33)26-29(9,21(37-15(2)31)12-22(38-16(3)32)30(26)13-36-30)27(41-19(6)35)25(40-18(5)34)23(14)28(20,7)8/h20-22,24-27H,10-13H2,1-9H3/t20-,21-,22+,24+,25+,26-,27-,29+,30+/m0/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@H]([C@@]4([C@H]3[C@@H]([C@@H](C2(C)C)CC1)OC(=O)C)CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Equisetum Hyemale (Plant) Rel Props:Source_db:cmaup_ingredients