[(1R,4S,6R,7S,9S,10S,11S,13S,15R)-6,7,15-triacetyloxy-5,5,9-trimethyl-14-methylidene-3-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
PubChem CID: 10529921
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| Topological Polar Surface Area | 122.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1R,4S,6R,7S,9S,10S,11S,13S,15R)-6,7,15-triacetyloxy-5,5,9-trimethyl-14-methylidene-3-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C28H38O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CSSFHCNGJKKNKZ-FBHVAZEQSA-N |
| Fcsp3 | 0.75 |
| Logs | -4.07 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.041 |
| Compound Name | [(1R,4S,6R,7S,9S,10S,11S,13S,15R)-6,7,15-triacetyloxy-5,5,9-trimethyl-14-methylidene-3-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 518.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 518.252 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 518.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.064538600000002 |
| Inchi | InChI=1S/C28H38O9/c1-13-18-9-20(34-14(2)29)23-27(8)12-21(35-15(3)30)25(37-17(5)32)26(6,7)22(27)19(33)11-28(23,10-18)24(13)36-16(4)31/h18,20-25H,1,9-12H2,2-8H3/t18-,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[C@@H]([C@@H](C([C@H]4C(=O)C3)(C)C)OC(=O)C)OC(=O)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 Isodon Lungshengensis (Plant) Rel Props:Source_db:cmaup_ingredients