[(1S,3S,4S,6R,7S,9R,10S,11S,13S)-3,6,7-triacetyloxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
PubChem CID: 10792035
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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 | [(1S,3S,4S,6R,7S,9R,10S,11S,13S)-3,6,7-triacetyloxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C28H38O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ACEINLBBVANKBR-YJPIXGPWSA-N |
| Fcsp3 | 0.75 |
| Logs | -9.567 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.308 |
| Compound Name | [(1S,3S,4S,6R,7S,9R,10S,11S,13S)-3,6,7-triacetyloxy-5,5,9-trimethyl-14-methylidene-15-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 | -4.5370386000000025 |
| Inchi | InChI=1S/C28H38O9/c1-13-18-9-19(34-14(2)29)23-27(8)11-21(36-16(4)31)25(37-17(5)32)26(6,7)22(27)20(35-15(3)30)12-28(23,10-18)24(13)33/h18-23,25H,1,9-12H2,2-8H3/t18-,19+,20+,21+,22-,23+,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]4[C@H](C3)OC(=O)C)(C)C)OC(=O)C)OC(=O)C)C)C(=O)C2=C |
| Nring | 12.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Humulus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients