[(1'R,2S,2'R,3'R,5'S,7'S,8'S,9'R,10'R,13'S)-2',7',9',10'-tetraacetyloxy-5'-hydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-13'-yl] acetate
PubChem CID: 5316341
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 164.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1'R,2S,2'R,3'R,5'S,7'S,8'S,9'R,10'R,13'S)-2',7',9',10'-tetraacetyloxy-5'-hydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-13'-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.1 |
| Molecular Formula | C30H42O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QKUNRZIIZOSMMX-RXOUBEMOSA-N |
| Fcsp3 | 0.7666666666666667 |
| Logs | -4.438 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.007 |
| Compound Name | [(1'R,2S,2'R,3'R,5'S,7'S,8'S,9'R,10'R,13'S)-2',7',9',10'-tetraacetyloxy-5'-hydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-13'-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 594.268 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 594.268 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 594.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.559854800000002 |
| Inchi | InChI=1S/C30H42O12/c1-13-20(38-14(2)31)10-19-24(40-16(4)33)26-29(9,22(39-15(3)32)11-21(36)30(26)12-37-30)27(42-18(6)35)25(41-17(5)34)23(13)28(19,7)8/h19-22,24-27,36H,10-12H2,1-9H3/t19-,20-,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)C[C@@H]1OC(=O)C)OC(=O)C)CO4)O)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 Austrotaxus Spicata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Taxus Baccata (Plant) Rel Props:Source_db:cmaup_ingredients