Fumiquinazoline N
PubChem CID: 71605143
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Fumiquinazoline N, (1R,4R)-4-[[(3aS,4R)-3-acetyl-4-hydroxy-1-oxospiro[3aH-imidazo[1,2-a]indole-2,1'-cyclopropane]-4-yl]methyl]-1-hydroxy-1,2-dimethyl-4H-pyrazino[2,1-b]quinazoline-3,6-dione, (1R,4R)-4-(((3aS,4R)-3-acetyl-4-hydroxy-1-oxospiro(3aH-imidazo(1,2-a)indole-2,1'-cyclopropane)-4-yl)methyl)-1-hydroxy-1,2-dimethyl-4H-pyrazino(2,1-b)quinazoline-3,6-dione, CHEBI:225081 |
|---|---|
| Topological Polar Surface Area | 134.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,4R)-4-[[(3aS,4R)-3-acetyl-4-hydroxy-1-oxospiro[3aH-imidazo[1,2-a]indole-2,1'-cyclopropane]-4-yl]methyl]-1-hydroxy-1,2-dimethyl-4H-pyrazino[2,1-b]quinazoline-3,6-dione |
| Prediction Hob | 0.0 |
| Xlogp | -0.2 |
| Molecular Formula | C28H27N5O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GGABVSOOPZYWQV-VLVNZMPXSA-N |
| Fcsp3 | 0.3928571428571428 |
| Logs | -4.063 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.904 |
| Compound Name | Fumiquinazoline N |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 529.196 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 529.196 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 529.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9092183435897456 |
| Inchi | InChI=1S/C28H27N5O6/c1-15(34)33-24-28(39,17-9-5-7-11-19(17)32(24)25(37)27(33)12-13-27)14-20-22(36)30(3)26(2,38)23-29-18-10-6-4-8-16(18)21(35)31(20)23/h4-11,20,24,38-39H,12-14H2,1-3H3/t20-,24-,26-,28-/m1/s1 |
| Smiles | CC(=O)N1[C@@H]2[C@](C3=CC=CC=C3N2C(=O)C14CC4)(C[C@@H]5C(=O)N([C@](C6=NC7=CC=CC=C7C(=O)N56)(C)O)C)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cocculus Pendulus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pimelea Simplex (Plant) Rel Props:Source_db:cmaup_ingredients