Dysolenticin B
PubChem CID: 56601655
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| Compound Synonyms | Dysolenticin B, CHEBI:68998, CHEMBL1835380, DTXSID801125740, Q27137342, rel-(13alpha,14beta,17alpha,23R)-21,23-epoxylanosta-7,20(22),24-triene-3,21-dione, 1337973-00-8, Lanosta-7,20(22),24-trien-21-oic acid, 23-hydroxy-3-oxo-, I(3)-lactone, (13I+/-,14I(2),17I+/-,23R)- |
|---|---|
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 992.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2R)-2-(2-methylprop-1-enyl)-4-[(5R,9R,10R,13S,14S,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 7.1 |
| Is Pains | False |
| Molecular Formula | C30H42O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RPPAVMFODBKIDO-HALKBXBMSA-N |
| Fcsp3 | 0.7333333333333333 |
| Rotatable Bond Count | 2.0 |
| Compound Name | Dysolenticin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 450.313 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 450.313 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 450.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.9751106000000025 |
| Inchi | InChI=1S/C30H42O3/c1-18(2)16-19-17-20(26(32)33-19)21-10-14-30(7)23-8-9-24-27(3,4)25(31)12-13-28(24,5)22(23)11-15-29(21,30)6/h8,16-17,19,21-22,24H,9-15H2,1-7H3/t19-,21+,22+,24+,28-,29+,30-/m1/s1 |
| Smiles | CC(=C[C@@H]1C=C(C(=O)O1)[C@@H]2CC[C@]3([C@]2(CC[C@H]4C3=CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dysoxylum Lenticellatum (Plant) Rel Props:Source_db:cmaup_ingredients