[(1R,2S,4R,6S,8S,9R,10S,11S,13S,15S)-2,8,15-triacetyloxy-6-hydroxy-5,5,9-trimethyl-14-methylidene-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
PubChem CID: 162986667
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| Topological Polar Surface Area | 125.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,2S,4R,6S,8S,9R,10S,11S,13S,15S)-2,8,15-triacetyloxy-6-hydroxy-5,5,9-trimethyl-14-methylidene-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.7 |
| Molecular Formula | C28H40O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VJFGJFZMXPGVNL-HZESDRBQSA-N |
| Fcsp3 | 0.7857142857142857 |
| Logs | -3.888 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.075 |
| Compound Name | [(1R,2S,4R,6S,8S,9R,10S,11S,13S,15S)-2,8,15-triacetyloxy-6-hydroxy-5,5,9-trimethyl-14-methylidene-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 520.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 520.267 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 520.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.253437800000002 |
| Inchi | InChI=1S/C28H40O9/c1-13-18-9-19(34-14(2)29)24-27(8)20(26(6,7)21(33)11-22(27)35-15(3)30)10-23(36-16(4)31)28(24,12-18)25(13)37-17(5)32/h18-25,33H,1,9-12H2,2-8H3/t18-,19+,20-,21+,22+,23+,24+,25+,27+,28+/m1/s1 |
| Smiles | CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@]4([C@H](C[C@@H]3OC(=O)C)C([C@H](C[C@@H]4OC(=O)C)O)(C)C)C)[C@H](C2=C)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rabdosia Adenantha (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rhamnus Disperma (Plant) Rel Props:Source_db:cmaup_ingredients