Chisomicine B
PubChem CID: 54583188
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| Compound Synonyms | Chisomicine B, CHEBI:68096, CHEMBL1782586, Q27136586 |
|---|---|
| Topological Polar Surface Area | 125.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(2R,4S,5R,9R,10R,13R,14R,15S,16R,18R,19R)-9-(furan-3-yl)-18-hydroxy-15-(2-methoxy-2-oxoethyl)-10,14,16-trimethyl-7-oxo-3,8-dioxahexacyclo[14.2.1.02,4.04,13.05,10.014,18]nonadecan-19-yl] (E)-2-methylbut-2-enoate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Is Pains | False |
| Molecular Formula | C32H40O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NVUJWJSHWTUKSE-JBAFMARGSA-N |
| Fcsp3 | 0.71875 |
| Rotatable Bond Count | 7.0 |
| Compound Name | Chisomicine B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 568.267 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 568.267 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 568.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.0855545024390265 |
| Inchi | InChI=1S/C32H40O9/c1-7-16(2)27(35)40-25-23-26-32(41-26)18(30(5)19(12-21(33)37-6)29(25,4)15-31(23,30)36)8-10-28(3)20(32)13-22(34)39-24(28)17-9-11-38-14-17/h7,9,11,14,18-20,23-26,36H,8,10,12-13,15H2,1-6H3/b16-7+/t18-,19+,20-,23?,24+,25-,26-,28-,29-,30+,31-,32-/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@@H]1C2[C@@H]3[C@@]4(O3)[C@H](CC[C@@]5([C@H]4CC(=O)O[C@H]5C6=COC=C6)C)[C@@]7([C@]2(C[C@@]1([C@@H]7CC(=O)OC)C)O)C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chisocheton Ceramicus (Plant) Rel Props:Source_db:cmaup_ingredients