(3beta,5alpha,22E)-5,9-Epidioxy-3-hydroxyergosta-7,22-dien-6-one
PubChem CID: 10670883
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| Compound Synonyms | 211486-16-7, DTXSID301198439, (3beta,5alpha,22E)-5,9-Epidioxy-3-hydroxyergosta-7,22-dien-6-one, (3I(2),5I+/-,22E)-5,9-Epidioxy-3-hydroxyergosta-7,22-dien-6-one |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 859.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,5R,8R,9R,12R,13R,16S)-8-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-16-hydroxy-9,13-dimethyl-18,19-dioxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-3-en-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.5 |
| Molecular Formula | C28H42O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VXKGRYVCJKAYFC-IHEPTZRRSA-N |
| Fcsp3 | 0.8214285714285714 |
| Logs | -3.32 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.641 |
| Compound Name | (3beta,5alpha,22E)-5,9-Epidioxy-3-hydroxyergosta-7,22-dien-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 442.308 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.308 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 442.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.797968000000002 |
| Inchi | InChI=1S/C28H42O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28-16-20(29)11-12-26(28,6)27(23,31-32-28)14-13-25(21,22)5/h7-8,15,17-22,29H,9-14,16H2,1-6H3/b8-7+/t18-,19+,20-,21+,22-,25+,26+,27+,28-/m0/s1 |
| Smiles | C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@@]34C2=CC(=O)[C@@]5([C@@]3(CC[C@@H](C5)O)C)OO4)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erythrina Suberosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rhodiola Rosea (Plant) Rel Props:Source_db:cmaup_ingredients