20,22-Didehydrotaxisterone
PubChem CID: 16681644
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| Compound Synonyms | 20,22-didehydrotaxisterone, CHEMBL227137, 22-deoxy-20,22-dehydroecdysone, (2S,3R,5R,10R,13R,14S,17R)-2,3,14-trihydroxy-17-[(E)-6-hydroxy-6-methylhept-2-en-2-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one |
|---|---|
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 843.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2S,3R,5R,10R,13R,14S,17R)-2,3,14-trihydroxy-17-[(E)-6-hydroxy-6-methylhept-2-en-2-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.5 |
| Molecular Formula | C27H42O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CMIUBJTVLMVMSY-AOTKJMCNSA-N |
| Fcsp3 | 0.8148148148148148 |
| Logs | -4.335 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.131 |
| Compound Name | 20,22-Didehydrotaxisterone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 446.303 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 446.303 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 446.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.945293600000001 |
| Inchi | InChI=1S/C27H42O5/c1-16(7-6-10-24(2,3)31)17-9-12-27(32)19-13-21(28)20-14-22(29)23(30)15-25(20,4)18(19)8-11-26(17,27)5/h7,13,17-18,20,22-23,29-32H,6,8-12,14-15H2,1-5H3/b16-7+/t17-,18?,20+,22-,23+,25-,26-,27-/m1/s1 |
| Smiles | C/C(=C\CCC(C)(C)O)/[C@H]1CC[C@@]2([C@@]1(CCC3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Serratula Wolffii (Plant) Rel Props:Source_db:npass_chem_all