Quadrigemine H
PubChem CID: 10604660
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| Compound Synonyms | Quadrigemine H |
|---|---|
| Topological Polar Surface Area | 61.1 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1430.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3aR,8bR)-5-[(3aR,8bR)-5-[(3aR,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-8b-[(3aS,8bS)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole |
| Prediction Hob | 0.0 |
| Xlogp | 7.5 |
| Molecular Formula | C44H50N8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AVQUGAAZHJLAOQ-YQNMZVCZSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -4.212 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.134 |
| Compound Name | Quadrigemine H |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 690.416 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 690.416 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 690.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.02386646153846 |
| Inchi | InChI=1S/C44H50N8/c1-49-23-19-41(27-11-5-7-17-33(27)45-37(41)49)29-13-9-14-30-35(29)47-38-42(30,20-24-50(38)2)31-15-10-16-32-36(31)48-40-44(32,22-26-52(40)4)43-21-25-51(3)39(43)46-34-18-8-6-12-28(34)43/h5-18,37-40,45-48H,19-26H2,1-4H3/t37-,38-,39+,40-,41-,42-,43-,44+/m1/s1 |
| Smiles | CN1CC[C@]2([C@@H]1NC3=CC=CC=C32)C4=C5C(=CC=C4)[C@]6(CCN([C@H]6N5)C)C7=C8C(=CC=C7)[C@]9(CCN([C@H]9N8)C)[C@@]12CCN([C@@H]1NC1=CC=CC=C21)C |
| Nring | 12.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Psychotria Rostrata (Plant) Rel Props:Source_db:cmaup_ingredients