Chisomicine A
PubChem CID: 53356104
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| Compound Synonyms | Chisomicine A, CHEBI:68095, ((1R,2S,5R,6R,12Z,14R,15R,18S)-6-(furan-3-yl)-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8,17-dioxo-7-oxatetracyclo(13.2.1.02,11.05,10)octadeca-10,12-dien-14-yl) (E)-2-methylbut-2-enoate, [(1R,2S,5R,6R,12Z,14R,15R,18S)-6-(furan-3-yl)-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8,17-dioxo-7-oxatetracyclo[13.2.1.02,11.05,10]octadeca-10,12-dien-14-yl] (E)-2-methylbut-2-enoate, CHEMBL1782585, Q27136585 |
|---|---|
| Topological Polar Surface Area | 109.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,2S,5R,6R,12Z,14R,15R,18S)-6-(furan-3-yl)-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8,17-dioxo-7-oxatetracyclo[13.2.1.02,11.05,10]octadeca-10,12-dien-14-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.7 |
| Molecular Formula | C32H38O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XVHXALVCAPLJJX-TXTGMHMPSA-N |
| Fcsp3 | 0.5625 |
| Logs | -5.119 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.341 |
| Compound Name | Chisomicine A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 550.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 550.257 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 550.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.234417600000001 |
| Inchi | InChI=1S/C32H38O8/c1-7-18(2)29(36)39-25-9-8-20-21(32(5)23(15-26(34)37-6)31(25,4)16-24(32)33)10-12-30(3)22(20)14-27(35)40-28(30)19-11-13-38-17-19/h7-9,11,13,17,21,23,25,28H,10,12,14-16H2,1-6H3/b9-8-,18-7+/t21-,23-,25+,28-,30+,31+,32+/m0/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@@H]1/C=C\C2=C3CC(=O)O[C@H]([C@@]3(CC[C@@H]2[C@@]4([C@H]([C@]1(CC4=O)C)CC(=O)OC)C)C)C5=COC=C5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chisocheton Ceramicus (Plant) Rel Props:Source_db:cmaup_ingredients