(3beta)-3-(Acetyloxy)-9,19-cyclolanostan-24-one
PubChem CID: 25022553
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| Compound Synonyms | 1259-95-6, CHEMBL3359353, SCHEMBL13420438, DTXSID601258945, (3beta)-3-(Acetyloxy)-9,19-cyclolanostan-24-one, (3I(2))-3-(Acetyloxy)-9,19-cyclolanostan-24-one |
|---|---|
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 889.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-oxoheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 8.9 |
| Is Pains | False |
| Molecular Formula | C32H52O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YFDBMIHFHLSZBY-HDBHPBSHSA-N |
| Fcsp3 | 0.9375 |
| Rotatable Bond Count | 7.0 |
| Compound Name | (3beta)-3-(Acetyloxy)-9,19-cyclolanostan-24-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.392 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 484.392 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 484.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.990543000000002 |
| Inchi | InChI=1S/C32H52O3/c1-20(2)24(34)10-9-21(3)23-13-15-30(8)26-12-11-25-28(5,6)27(35-22(4)33)14-16-31(25)19-32(26,31)18-17-29(23,30)7/h20-21,23,25-27H,9-19H2,1-8H3/t21-,23-,25+,26+,27+,29-,30+,31-,32+/m1/s1 |
| Smiles | C[C@H](CCC(=O)C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)OC(=O)C)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Fischeriana (Plant) Rel Props:Source_db:cmaup_ingredients