Paraherquamide H
PubChem CID: 102183346
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| Compound Synonyms | Paraherquamide H, (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]-4',9,14'-trione, (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)-4',9,14'-trione, CHEBI:217880 |
|---|---|
| Topological Polar Surface Area | 88.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| 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]-4',9,14'-trione |
| Prediction Hob | 0.0 |
| Xlogp | 1.9 |
| Molecular Formula | C28H33N3O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SQFAENHNCOYHRZ-QPSLRDMESA-N |
| Fcsp3 | 0.6071428571428571 |
| Logs | -5.177 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.613 |
| Compound Name | Paraherquamide H |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 491.242 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 491.242 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 491.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.422378933333336 |
| Inchi | InChI=1S/C28H33N3O5/c1-15-11-19(32)31-14-26-13-27(25(4,5)18(26)12-28(15,31)23(34)30(26)6)16-7-8-17-21(20(16)29-22(27)33)35-10-9-24(2,3)36-17/h7-10,15,18H,11-14H2,1-6H3,(H,29,33)/t15-,18-,26+,27+,28+/m0/s1 |
| Smiles | C[C@H]1CC(=O)N2[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