Dysolenticin E
PubChem CID: 56659899
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| Compound Synonyms | Dysolenticin E, CHEBI:69001, CHEMBL1835383, Q27137345, (3alpha,13alpha,14beta,17alpha,20xi)-3,23-dihydroxy-21,23-epoxylanost-7-en-24-one |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | UTRFMZZTJWAJPP-RADKDSRJSA-N |
| Fcsp3 | 0.9 |
| Rotatable Bond Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Compound Name | Dysolenticin E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 472.355 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.355 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 890.0 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 472.7 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | 1-[2-hydroxy-4-[(3R,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-yl]-2-methylpropan-1-one |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -6.491402000000001 |
| Inchi | InChI=1S/C30H48O4/c1-18(2)25(32)30(33)16-19(17-34-30)20-10-14-29(7)22-8-9-23-26(3,4)24(31)12-13-27(23,5)21(22)11-15-28(20,29)6/h8,18-21,23-24,31,33H,9-17H2,1-7H3/t19?,20-,21-,23-,24+,27+,28-,29+,30?/m0/s1 |
| Smiles | CC(C)C(=O)C1(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)O |
| Xlogp | 6.2 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C30H48O4 |
- 1. Outgoing r'ship
FOUND_INto/from Dysoxylum Lenticellatum (Plant) Rel Props:Source_db:cmaup_ingredients