Microfokienoxane A
PubChem CID: 44559113
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| Compound Synonyms | MICROFOKIENOXANE A, CHEMBL518681, 918107-43-4 |
|---|---|
| Topological Polar Surface Area | 49.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 880.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,2S,4S,5R,8R,10S,13S,14R,17S,18R,19S,20R)-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-ene-2,10-diol |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 6.5 |
| Is Pains | False |
| Molecular Formula | C30H48O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SSIXAKOWCQEHBT-AKOLCUPLSA-N |
| Fcsp3 | 0.9333333333333332 |
| Rotatable Bond Count | 0.0 |
| Compound Name | Microfokienoxane A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.36 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 456.36 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 456.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.747708200000002 |
| Inchi | InChI=1S/C30H48O3/c1-18-8-14-29-17-33-30(24(29)19(18)2)15-10-21-26(5)12-11-22(31)25(3,4)20(26)9-13-27(21,6)28(30,7)16-23(29)32/h10,15,18-24,31-32H,8-9,11-14,16-17H2,1-7H3/t18-,19+,20+,21-,22+,23+,24-,26+,27-,28+,29+,30+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]23CO[C@]4([C@@H]2[C@H]1C)C=C[C@@H]5[C@]6(CC[C@@H](C([C@@H]6CC[C@]5([C@@]4(C[C@@H]3O)C)C)(C)C)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Microtropis Fokienensis (Plant) Rel Props:Source_db:cmaup_ingredients