Epicoccin C
PubChem CID: 23642608
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| Compound Synonyms | epicoccin C, (1R,4S,5R,6R,9R,11R,14S,15R,16R,19R)-5,15-dihydroxy-21,22,23,24-tetrathia-3,13-diazaheptacyclo[14.4.2.26,11.01,13.03,11.04,9.014,19]tetracosane-2,8,12,18-tetrone, (1R,4S,5R,6R,9R,11R,14S,15R,16R,19R)-5,15-dihydroxy-21,22,23,24-tetrathia-3,13-diazaheptacyclo(14.4.2.26,11.01,13.03,11.04,9.014,19)tetracosane-2,8,12,18-tetrone, CHEBI:205423, 952585-66-9 |
|---|---|
| Topological Polar Surface Area | 216.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 876.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,4S,5R,6R,9R,11R,14S,15R,16R,19R)-5,15-dihydroxy-21,22,23,24-tetrathia-3,13-diazaheptacyclo[14.4.2.26,11.01,13.03,11.04,9.014,19]tetracosane-2,8,12,18-tetrone |
| Prediction Hob | 1.0 |
| Xlogp | -1.9 |
| Molecular Formula | C18H18N2O6S4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JPUPMIVLDVVGIE-DXOBHMFTSA-N |
| Fcsp3 | 0.7777777777777778 |
| Logs | -3.61 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.286 |
| Compound Name | Epicoccin C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.005 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.005 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 486.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6915316000000011 |
| Inchi | InChI=1S/C18H18N2O6S4/c21-7-1-9-13(23)11-5(7)3-17(29-27-9)15(25)20-12-6-4-18(20,16(26)19(11)17)30-28-10(14(12)24)2-8(6)22/h5-6,9-14,23-24H,1-4H2/t5-,6-,9+,10+,11-,12-,13-,14-,17+,18+/m0/s1 |
| Smiles | C1[C@@H]2[C@@H]([C@@H]3[C@H](C1=O)C[C@@]4(N3C(=O)[C@]56C[C@@H]7[C@H](N5C4=O)[C@H]([C@@H](CC7=O)SS6)O)SS2)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Peplus (Plant) Rel Props:Source_db:cmaup_ingredients