Microfokienoxane B
PubChem CID: 44559114
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| Compound Synonyms | MICROFOKIENOXANE B, CHEMBL463205, 918107-44-5 |
|---|---|
| Topological Polar Surface Area | 49.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 869.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,4S,5R,8R,9R,10S,13S,14R,17S,18R,19S,20R)-9-(hydroxymethyl)-4,5,9,13,19,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-ol |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 6.8 |
| Is Pains | False |
| Molecular Formula | C30H48O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YLRBQSHMAKWGAM-IQKBEGMZSA-N |
| Fcsp3 | 0.9333333333333332 |
| Rotatable Bond Count | 1.0 |
| Compound Name | Microfokienoxane B |
| 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 | -6.8770082000000015 |
| Inchi | InChI=1S/C30H48O3/c1-19-7-13-29-16-15-28(6)27(5)12-8-21-25(3,11-10-23(32)26(21,4)17-31)22(27)9-14-30(28,33-18-29)24(29)20(19)2/h9,14,19-24,31-32H,7-8,10-13,15-18H2,1-6H3/t19-,20+,21-,22-,23+,24-,25+,26+,27-,28+,29-,30+/m1/s1 |
| Smiles | C[C@@H]1CC[C@]23CC[C@]4([C@@]5(CC[C@@H]6[C@@]([C@H]5C=C[C@@]4([C@@H]2[C@H]1C)OC3)(CC[C@@H]([C@@]6(C)CO)O)C)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Microtropis Fokienensis (Plant) Rel Props:Source_db:cmaup_ingredients