[(1R,2R,5S,6S,7S,8S,9S,10R,13S,14S)-2,8-dihydroxy-9,13-dimethyl-7-(2-methylpropanoyloxy)-5-propan-2-yl-6-tetracyclo[7.5.0.02,6.010,14]tetradecanyl]methyl benzoate
PubChem CID: 132850163
Connections displayed (default: 10).
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| Topological Polar Surface Area | 93.1 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 894.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,2R,5S,6S,7S,8S,9S,10R,13S,14S)-2,8-dihydroxy-9,13-dimethyl-7-(2-methylpropanoyloxy)-5-propan-2-yl-6-tetracyclo[7.5.0.02,6.010,14]tetradecanyl]methyl benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.2 |
| Molecular Formula | C31H44O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WOLXYSLWYBGXMV-WOIKJDTKSA-N |
| Fcsp3 | 0.7419354838709677 |
| Logs | -4.456 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.617 |
| Compound Name | [(1R,2R,5S,6S,7S,8S,9S,10R,13S,14S)-2,8-dihydroxy-9,13-dimethyl-7-(2-methylpropanoyloxy)-5-propan-2-yl-6-tetracyclo[7.5.0.02,6.010,14]tetradecanyl]methyl benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 512.314 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 512.314 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 512.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.4977594000000005 |
| Inchi | InChI=1S/C31H44O6/c1-17(2)21-14-15-31(35)24-23-19(5)12-13-22(23)29(24,6)25(32)26(37-27(33)18(3)4)30(21,31)16-36-28(34)20-10-8-7-9-11-20/h7-11,17-19,21-26,32,35H,12-16H2,1-6H3/t19-,21-,22+,23-,24+,25+,26+,29-,30+,31+/m0/s1 |
| Smiles | C[C@H]1CC[C@@H]2[C@H]1[C@@H]3[C@]2([C@@H]([C@H]([C@@]4([C@]3(CC[C@H]4C(C)C)O)COC(=O)C5=CC=CC=C5)OC(=O)C(C)C)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Prunella Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all