Paraherquamide E
PubChem CID: 9898611
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| Compound Synonyms | PARAHERQUAMIDE E, 125600-53-5, (1'S,6'S,7'R,8R,9'S)-4,4,6',10',10',13'-hexamethylspiro[10H-[1,4]dioxepino[2,3-g]indole-8,11'-3,13-diazatetracyclo[5.5.2.01,9.03,7]tetradecane]-9,14'-dione, VM54159, Antibiotic VM 54159, CHEMBL2252929, CHEBI:202386, HY-N10220, AKOS040754916, CS-0107639 |
|---|---|
| Topological Polar Surface Area | 71.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1'S,6'S,7'R,8R,9'S)-4,4,6',10',10',13'-hexamethylspiro[10H-[1,4]dioxepino[2,3-g]indole-8,11'-3,13-diazatetracyclo[5.5.2.01,9.03,7]tetradecane]-9,14'-dione |
| Prediction Hob | 0.0 |
| Xlogp | 2.9 |
| Molecular Formula | C28H35N3O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XNXXZRQPTAQILV-PYGUQFFJSA-N |
| Fcsp3 | 0.6428571428571429 |
| Logs | -5.386 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.124 |
| Compound Name | Paraherquamide E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 477.263 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 477.263 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 477.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.944008142857144 |
| Inchi | InChI=1S/C28H35N3O4/c1-16-9-11-31-15-26-14-27(25(4,5)19(26)13-28(16,31)23(33)30(26)6)17-7-8-18-21(20(17)29-22(27)32)34-12-10-24(2,3)35-18/h7-8,10,12,16,19H,9,11,13-15H2,1-6H3,(H,29,32)/t16-,19-,26+,27+,28+/m0/s1 |
| Smiles | C[C@H]1CCN2[C@]13C[C@@H]4[C@](C2)(C[C@@]5(C4(C)C)C6=C(C7=C(C=C6)OC(C=CO7)(C)C)NC5=O)N(C3=O)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fissistigma Balansae (Plant) Rel Props:Source_db:cmaup_ingredients