1.0 2026-09-22 15:26:37 UTC 2026-09-22 15:26:37 UTC FDB118448 Aspergilazine A (3S,8aS)-3-[[5-[3-[[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]indol-1-yl]-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione C32H32N6O4 564.646 564.248503534 (3S,8aS)-3-[(3-{[(3S,8aS)-1-hydroxy-4-oxo-3H,4H,6H,7H,8H,8aH-pyrrolo[1,2-a]pyrazin-3-yl]methyl}-1'H-[1,5'-biindole]-3'-yl)methyl]-1-hydroxy-3H,4H,6H,7H,8H,8aH-pyrrolo[1,2-a]pyrazin-4-one (3S,8aS)-3-[(3-{[(3S,8aS)-1-hydroxy-4-oxo-3H,6H,7H,8H,8aH-pyrrolo[1,2-a]pyrazin-3-yl]methyl}-1'H-[1,5'-biindole]-3'-yl)methyl]-1-hydroxy-3H,6H,7H,8H,8aH-pyrrolo[1,2-a]pyrazin-4-one [H][C@@]12CCCN1C(=O)[C@]([H])(CC1=CNC3=C1C=C(C=C3)N1C=C(C[C@]3([H])N=C(O)[C@]4([H])CCCN4C3=O)C3=CC=CC=C13)N=C2O InChI=1S/C32H32N6O4/c39-29-27-7-3-11-36(27)31(41)24(34-29)13-18-16-33-23-10-9-20(15-22(18)23)38-17-19(21-5-1-2-6-26(21)38)14-25-32(42)37-12-4-8-28(37)30(40)35-25/h1-2,5-6,9-10,15-17,24-25,27-28,33H,3-4,7-8,11-14H2,(H,34,39)(H,35,40)/t24-,25-,27-,28-/m0/s1 JEMUKHUDECTHAQ-XEZODYMFSA-N belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha amino acids and derivatives Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aromatic heteropolycyclic compounds 3-alkylindoles Azacyclic compounds Benzenoids Carbonyl compounds Cyclic carboximidic acids Heteroaromatic compounds Hydrocarbon derivatives Lactams Organic oxides Organonitrogen compounds Organopnictogen compounds Propargyl-type 1,3-dipolar organic compounds Pyrrolidines Substituted pyrroles Tertiary carboxylic acid amides 3-alkylindole Alpha-amino acid or derivatives Aromatic heteropolycyclic compound Azacycle Benzenoid Carbonyl group Carboxamide group Cyclic carboximidic acid Heteroaromatic compound Hydrocarbon derivative Indole Indole or derivatives Lactam Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Propargyl-type 1,3-dipolar organic compound Pyrrole Pyrrolidine Substituted pyrrole Tertiary carboxylic acid amide logp 3.30 ALOGPS logs -3.82 ALOGPS solubility 8.57e-02 g/l ALOGPS logp 3.46 ChemAxon pka_strongest_acidic 4.45 ChemAxon pka_strongest_basic 1.64 ChemAxon iupac (3S,8aS)-3-[(3-{[(3S,8aS)-1-hydroxy-4-oxo-3H,4H,6H,7H,8H,8aH-pyrrolo[1,2-a]pyrazin-3-yl]methyl}-1'H-[1,5'-biindole]-3'-yl)methyl]-1-hydroxy-3H,4H,6H,7H,8H,8aH-pyrrolo[1,2-a]pyrazin-4-one ChemAxon average_mass 564.646 ChemAxon mono_mass 564.248503534 ChemAxon smiles [H][C@@]12CCCN1C(=O)[C@]([H])(CC1=CNC3=C1C=C(C=C3)N1C=C(C[C@]3([H])N=C(O)[C@]4([H])CCCN4C3=O)C3=CC=CC=C13)N=C2O ChemAxon formula C32H32N6O4 ChemAxon inchi InChI=1S/C32H32N6O4/c39-29-27-7-3-11-36(27)31(41)24(34-29)13-18-16-33-23-10-9-20(15-22(18)23)38-17-19(21-5-1-2-6-26(21)38)14-25-32(42)37-12-4-8-28(37)30(40)35-25/h1-2,5-6,9-10,15-17,24-25,27-28,33H,3-4,7-8,11-14H2,(H,34,39)(H,35,40)/t24-,25-,27-,28-/m0/s1 ChemAxon inchikey JEMUKHUDECTHAQ-XEZODYMFSA-N ChemAxon polar_surface_area 126.52 ChemAxon refractivity 165.96 ChemAxon polarizability 60.62 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 6 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon