Chisomicine C
PubChem CID: 54585110
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| Compound Synonyms | Chisomicine C, CHEBI:68097, CHEMBL1782587, Q27136587 |
|---|---|
| Topological Polar Surface Area | 142.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1260.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1R,2S,5S,6S,10R,14R,15S,18S,19S)-6-(furan-3-yl)-10,18-dihydroxy-19-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8-oxo-7,17-dioxapentacyclo[13.3.1.02,11.05,10.013,18]nonadec-11-en-14-yl] (E)-2-methylbut-2-enoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Is Pains | False |
| Molecular Formula | C32H40O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IOSWPDQIFIEXRD-BYQRRAKESA-N |
| Fcsp3 | 0.65625 |
| Rotatable Bond Count | 7.0 |
| Compound Name | Chisomicine C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 584.262 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 584.262 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 584.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.50219963809524 |
| Inchi | InChI=1S/C32H40O10/c1-7-17(2)27(35)42-26-21-12-20-19(30(5)22(13-23(33)38-6)28(26,3)16-40-32(21,30)37)8-10-29(4)25(18-9-11-39-15-18)41-24(34)14-31(20,29)36/h7,9,11-12,15,19,21-22,25-26,36-37H,8,10,13-14,16H2,1-6H3/b17-7+/t19-,21?,22-,25-,26+,28+,29-,30-,31+,32-/m0/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@@H]1C2C=C3[C@H](CC[C@@]4([C@]3(CC(=O)O[C@H]4C5=COC=C5)O)C)[C@@]6([C@]2(OC[C@@]1([C@@H]6CC(=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