(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]-4',9,14'-trione
PubChem CID: 14337025
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| Compound Synonyms | VM55597, (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]-4',9,14'-trione, CHEMBL2252927, CHEBI:225597 |
|---|---|
| Topological Polar Surface Area | 108.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| 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]-4',9,14'-trione |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C28H33N3O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HHMKOJPJOSZYET-MGUBYGHDSA-N |
| Fcsp3 | 0.6071428571428571 |
| Logs | -4.687 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.294 |
| Compound 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]-4',9,14'-trione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 507.237 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 507.237 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 507.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7433394000000018 |
| Inchi | InChI=1S/C28H33N3O6/c1-23(2)9-10-36-20-16(37-23)8-7-15-19(20)29-21(33)27(15)13-26-14-31-18(32)12-25(5,35)28(31,22(34)30(26)6)11-17(26)24(27,3)4/h7-10,17,35H,11-14H2,1-6H3,(H,29,33)/t17-,25+,26+,27+,28-/m0/s1 |
| Smiles | C[C@]1(CC(=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)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