(25R)-Spirost-4-ene-3,12-dione
PubChem CID: 10836200
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| Compound Synonyms | (25R)-Spirost-4-ene-3,12-dione, 6875-60-1, (25R)-Spirost-4-en-3,12-dion, (25r)-4-spirosten-3,12-dione, HY-N7885, AKOS040763666, FS-7357, AC-34377, DA-59478, CS-0138749, E80641, (1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0(2),?.0?,?.0(1)(3),(1)?]icosan]-17'-ene-10',16'-dione, (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-10,16-dione |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 861.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-10,16-dione |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Molecular Formula | C27H38O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZVWYBBDTSJOAHD-HGMFYQPQSA-N |
| Fcsp3 | 0.8518518518518519 |
| Logs | -5.227 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.753 |
| Compound Name | (25R)-Spirost-4-ene-3,12-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 426.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.277 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 426.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.986001400000001 |
| Inchi | InChI=1S/C27H38O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h11,15-16,19-22,24H,5-10,12-14H2,1-4H3/t15-,16+,19-,20+,21+,22+,24+,25+,26-,27-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C(=O)C[C@H]5[C@H]4CCC6=CC(=O)CC[C@]56C)C)C)OC1 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tribulus Terrestris (Plant) Rel Props:Source_db:cmaup_ingredients