Dysolenticin F
PubChem CID: 56677063
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| Compound Synonyms | Dysolenticin F, CHEBI:69002, (3alpha,13alpha,14beta,17alpha,20xi,23R,24S)-23-ethoxy-21,23:24,25-diepoxylanost-7-en-3-ol, CHEMBL1835384, Q27137346 |
|---|---|
| Topological Polar Surface Area | 51.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 938.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3R,5R,9R,10R,13S,14S,17S)-17-[(5R)-5-[(2R)-3,3-dimethyloxiran-2-yl]-5-ethoxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 6.7 |
| Is Pains | False |
| Molecular Formula | C32H52O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ODYWIKPNSKWRFZ-SZDISNEQSA-N |
| Fcsp3 | 0.9375 |
| Rotatable Bond Count | 4.0 |
| Compound Name | Dysolenticin F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 500.387 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 500.387 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 500.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.876536800000002 |
| Inchi | InChI=1S/C32H52O4/c1-9-34-32(26-28(4,5)36-26)18-20(19-35-32)21-12-16-31(8)23-10-11-24-27(2,3)25(33)14-15-29(24,6)22(23)13-17-30(21,31)7/h10,20-22,24-26,33H,9,11-19H2,1-8H3/t20?,21-,22-,24-,25+,26+,29+,30-,31+,32+/m0/s1 |
| Smiles | CCO[C@@]1(CC(CO1)[C@@H]2CC[C@]3([C@]2(CC[C@H]4C3=CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C)C)[C@H]6C(O6)(C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dysoxylum Lenticellatum (Plant) Rel Props:Source_db:cmaup_ingredients