1.0 2010-04-08 22:13:25 UTC 2015-07-21 06:24:28 UTC FDB017971 Dihydroxyfumitremorgin C From Aspergillus fumigatus Dihydroxyfumitremorgin C C22H25N3O5 411.451 411.179420925 1,2-dihydroxy-7-methoxy-12-(2-methylprop-1-en-1-yl)-10,13,19-triazapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁵,¹⁹]icosa-3(11),4(9),5,7-tetraene-14,20-dione 1,2-dihydroxy-7-methoxy-12-(2-methylprop-1-en-1-yl)-10,13,19-triazapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁵,¹⁹]icosa-3(11),4(9),5,7-tetraene-14,20-dione 111427-99-7 COC1=CC2=C(C=C1)C1=C(N2)C(C=C(C)C)N2C(=O)C3CCCN3C(=O)C2(O)C1O InChI=1S/C22H25N3O5/c1-11(2)9-16-18-17(13-7-6-12(30-3)10-14(13)23-18)19(26)22(29)21(28)24-8-4-5-15(24)20(27)25(16)22/h6-7,9-10,15-16,19,23,26,29H,4-5,8H2,1-3H3 CPHRCQUGNAGVIB-UHFFFAOYSA-N belongs to the class of organic compounds known as beta carbolines. Beta carbolines are compounds containing a 9H-pyrido[3,4-b]indole moiety. Beta carbolines Organic compounds Organoheterocyclic compounds Indoles and derivatives Pyridoindoles Aromatic heteropolycyclic compounds 2,5-dioxopiperazines 3-alkylindoles Alkanolamines Alkyl aryl ethers Alpha amino acids and derivatives Anisoles Azacyclic compounds Carbonyl compounds Heteroaromatic compounds Hydrocarbon derivatives Lactams N-alkylpiperazines Organic oxides Organopnictogen compounds Pyrroles Pyrrolidines Secondary alcohols Tertiary carboxylic acid amides 1,4-diazinane 2,5-dioxopiperazine 3-alkylindole Alcohol Alkanolamine Alkyl aryl ether Alpha-amino acid or derivatives Anisole Aromatic heteropolycyclic compound Azacycle Benzenoid Beta-carboline Carbonyl group Carboxamide group Carboxylic acid derivative Dioxopiperazine Ether Heteroaromatic compound Hydrocarbon derivative Indole Lactam N-alkylpiperazine Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Piperazine Pyrrole Pyrrolidine Secondary alcohol Tertiary carboxylic acid amide logp 1.09 ALOGPS logs -2.16 ALOGPS solubility 2.86e+00 g/l ALOGPS melting_point Mp 197-198° logp 1.16 ChemAxon pka_strongest_acidic 10.13 ChemAxon pka_strongest_basic -3.8 ChemAxon iupac 1,2-dihydroxy-7-methoxy-12-(2-methylprop-1-en-1-yl)-10,13,19-triazapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁵,¹⁹]icosa-3(11),4(9),5,7-tetraene-14,20-dione ChemAxon average_mass 411.451 ChemAxon mono_mass 411.179420925 ChemAxon smiles COC1=CC2=C(C=C1)C1=C(N2)C(C=C(C)C)N2C(=O)C3CCCN3C(=O)C2(O)C1O ChemAxon formula C22H25N3O5 ChemAxon inchi InChI=1S/C22H25N3O5/c1-11(2)9-16-18-17(13-7-6-12(30-3)10-14(13)23-18)19(26)22(29)21(28)24-8-4-5-15(24)20(27)25(16)22/h6-7,9-10,15-16,19,23,26,29H,4-5,8H2,1-3H3 ChemAxon inchikey CPHRCQUGNAGVIB-UHFFFAOYSA-N ChemAxon polar_surface_area 106.1 ChemAxon refractivity 109.32 ChemAxon polarizability 43.83 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 5 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 6749 Specdb::MsMs 6750 Specdb::MsMs 6751 Specdb::MsMs 10751 Specdb::MsMs 10752 Specdb::MsMs 10753 Specdb::MsMs 13421 Specdb::MsMs 13422 Specdb::MsMs 13423 Specdb::MsMs 17423 Specdb::MsMs 17424 Specdb::MsMs 17425 Specdb::MsMs 2842623 Specdb::MsMs 2842624 Specdb::MsMs 2842625 Specdb::MsMs 2866668 Specdb::MsMs 2866669 Specdb::MsMs 2866670 Specdb::CMs 19581 Specdb::CMs 45922 Specdb::CMs 153492 Specdb::CMs 169351 Specdb::CMs 279925 HMDB38581 #<Reference:0x000055ce30dd9da8>