(1S,2S,6S,7R,8R,10R,13S)-8-benzoyloxy-2,6,13-trimethyl-12-oxotetracyclo[11.2.1.01,10.02,7]hexadecane-6-carboxylic acid
PubChem CID: 162946744
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| Topological Polar Surface Area | 80.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 830.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,2S,6S,7R,8R,10R,13S)-8-benzoyloxy-2,6,13-trimethyl-12-oxotetracyclo[11.2.1.01,10.02,7]hexadecane-6-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 5.2 |
| Molecular Formula | C27H34O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DQBAMWXMUCSBLO-LEYALQROSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.994 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.203 |
| Compound Name | (1S,2S,6S,7R,8R,10R,13S)-8-benzoyloxy-2,6,13-trimethyl-12-oxotetracyclo[11.2.1.01,10.02,7]hexadecane-6-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 438.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 438.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 438.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.5981972 |
| Inchi | InChI=1S/C27H34O5/c1-24-12-13-27(16-24)18(15-20(24)28)14-19(32-22(29)17-8-5-4-6-9-17)21-25(2,23(30)31)10-7-11-26(21,27)3/h4-6,8-9,18-19,21H,7,10-16H2,1-3H3,(H,30,31)/t18-,19-,21+,24+,25+,26+,27+/m1/s1 |
| Smiles | C[C@]12CC[C@]3(C1)[C@H](C[C@H]([C@@H]4[C@@]3(CCC[C@]4(C)C(=O)O)C)OC(=O)C5=CC=CC=C5)CC2=O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scoparia Dulcis (Plant) Rel Props:Source_db:cmaup_ingredients