Paraherquamide
PubChem CID: 156934
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| Compound Synonyms | Paraherquamide, Paraherquamide A, 77392-58-6, (-)-Paraherquamide, UNII-R72VB4E4KC, R72VB4E4KC, BRN 3599562, (-)-Paraherquamide A, (1'S,6'R,7'R,8R,9'S)-6'-hydroxy-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, PARAHERQUAMIDE [MI], (1'R,5'AS,7'R,8'AS,9'AR)-2',3',8'A,9'-TETRAHYDRO-1'-HYDROXY-1',4,4,8',8',11'-HEXAMETHYLSPIRO(4H,8H-(1,4)DIOXEPINO(2,3-G)INDOLE-8,7'(8'H)-(5H,6H-5A,9A)(IMINOMETHANO)(1H)CYCLOPENT(F)INDOLIZINE)-9,10'(10H)-DIONE, (1'S,6'R,7'R,8R,9'S)-6'-hydroxy-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, SCHEMBL1547700, DTXSID70998607, CHEBI:200643, GLXC-19175, NSC784317, AT37274, NSC-784317, DA-66485, Q27287870 |
|---|---|
| Topological Polar Surface Area | 91.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1'S,6'R,7'R,8R,9'S)-6'-hydroxy-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 | 1.7 |
| Molecular Formula | C28H35N3O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UVZZDDLIOJPDKX-ITKQZBBDSA-N |
| Fcsp3 | 0.6428571428571429 |
| Logs | -4.678 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.46 |
| Compound Name | Paraherquamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 493.258 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 493.258 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 493.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.277327733333335 |
| Inchi | InChI=1S/C28H35N3O5/c1-23(2)10-12-35-20-17(36-23)8-7-16-19(20)29-21(32)27(16)14-26-15-31-11-9-25(5,34)28(31,22(33)30(26)6)13-18(26)24(27,3)4/h7-8,10,12,18,34H,9,11,13-15H2,1-6H3,(H,29,32)/t18-,25+,26+,27+,28-/m0/s1 |
| Smiles | C[C@]1(CCN2[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)O |
| 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