3-Dehydro-6-deoxoteasterone
PubChem CID: 16061345
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 3-Dehydro-6-deoxoteasterone, dehydro-deoxoteasterone, 3-oxo-5alpha-campestan-22R,23R-diol, 22R,23R-dihydroxy-5a-campestan-3-one, 164034-48-4, DTXSID7040942, CHEBI:20710, 3-oxo-campestan-22R,23R-diol, (5alpha,22R,23R,24S)-22,23-dihydroxyergostan-3-one, (22R,23R)-22,23-dihydroxy-5alpha-campestan-3-one, (22R,23R,24S)-22,23-dihydroxy-5alpha-ergostan-3-one, (5S,8R,9S,10S,13S,14S,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one, (5a,22R,23R,24S)-22,23-Dihydroxyergostan-3-one, DTXCID5020942, LMST01030125, Q27109342 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 673.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (5S,8R,9S,10S,13S,14S,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.9 |
| Molecular Formula | C28H48O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | URNVSZVQLKHKDE-WAFXAADMSA-N |
| Fcsp3 | 0.9642857142857144 |
| Logs | -5.166 |
| Rotatable Bond Count | 5.0 |
| Logd | 5.34 |
| Compound Name | 3-Dehydro-6-deoxoteasterone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 432.36 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.36 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 432.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.527071800000001 |
| Inchi | InChI=1S/C28H48O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h16-19,21-26,30-31H,7-15H2,1-6H3/t17-,18-,19-,21-,22+,23-,24-,25+,26+,27-,28+/m0/s1 |
| Smiles | C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4)C)C)[C@H]([C@@H]([C@@H](C)C(C)C)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Delphinium Tatsienense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ficus Fistulosa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Rheum Undulatum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Tagetes Minuta (Plant) Rel Props:Source_db:cmaup_ingredients