About (4S,4aS,5aR,12aR)-9-(aminomethyl)-7-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-9-[4-[anilino(diethoxyphosphoryl)methyl]phenyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-(4-chloro-3-oxobutyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(4-fluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[3-oxo-3-(oxolan-2-yl)propyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;2-methylpropyl N-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate
(4S,4aS,5aR,12aR)-9-(aminomethyl)-7-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-9-[4-[anilino(diethoxyphosphoryl)methyl]phenyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-(4-chloro-3-oxobutyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(4-fluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[3-oxo-3-(oxolan-2-yl)propyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;2-methylpropyl N-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate (PubChem CID 159556089) has the molecular formula C159H182ClFN15O43P
and a molecular weight of 3076.69 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-9-(aminomethyl)-7-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-9-[4-[anilino(diethoxyphosphoryl)methyl]phenyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-(4-chloro-3-oxobutyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(4-fluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[3-oxo-3-(oxolan-2-yl)propyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;2-methylpropyl N-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate.
Frequently Asked Questions
What is the IUPAC name of (4S,4aS,5aR,12aR)-9-(aminomethyl)-7-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-9-[4-[anilino(diethoxyphosphoryl)methyl]phenyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-(4-chloro-3-oxobutyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(4-fluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[3-oxo-3-(oxolan-2-yl)propyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;2-methylpropyl N-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate?
The IUPAC name of (4S,4aS,5aR,12aR)-9-(aminomethyl)-7-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-9-[4-[anilino(diethoxyphosphoryl)methyl]phenyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-(4-chloro-3-oxobutyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(4-fluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[3-oxo-3-(oxolan-2-yl)propyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;2-methylpropyl N-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate (CID 159556089) is (4S,4aS,5aR,12aR)-9-(aminomethyl)-7-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-9-[4-[anilino(diethoxyphosphoryl)methyl]phenyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-(4-chloro-3-oxobutyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(4-fluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[3-oxo-3-(oxolan-2-yl)propyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;2-methylpropyl N-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate.
What is the SMILES notation for (4S,4aS,5aR,12aR)-9-(aminomethyl)-7-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-9-[4-[anilino(diethoxyphosphoryl)methyl]phenyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-(4-chloro-3-oxobutyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(4-fluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[3-oxo-3-(oxolan-2-yl)propyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;2-methylpropyl N-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate?
The canonical SMILES for (4S,4aS,5aR,12aR)-9-(aminomethyl)-7-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-9-[4-[anilino(diethoxyphosphoryl)methyl]phenyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-(4-chloro-3-oxobutyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(4-fluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[3-oxo-3-(oxolan-2-yl)propyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;2-methylpropyl N-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate is CC(C)COC(=O)Nc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2.CCCCc1cc(CN)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.CCOP(=O)(OCC)C(Nc1ccccc1)c1ccc(-c2cc(N(C)C)c3c(c2O)C(O)=C2C(=O)[C@]4(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)[C@@H]4C[C@@H]2C3)cc1.CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(CCC(=O)C5CCCO5)cc(-c5ccc(F)cc5)c4C[C@H]3C[C@@H]12.CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(CCC(=O)CCl)cc(-c5ccccc5)c4C[C@H]3C[C@@H]12.
What is the InChIKey of (4S,4aS,5aR,12aR)-9-(aminomethyl)-7-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-9-[4-[anilino(diethoxyphosphoryl)methyl]phenyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-(4-chloro-3-oxobutyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(4-fluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[3-oxo-3-(oxolan-2-yl)propyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;2-methylpropyl N-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate?
The InChIKey is WPCYPLZCDCYLJI-BJQALTFWSA-N. The full InChI is InChI=1S/C40H47N4O10P.C34H35FN2O9.C31H31ClN2O8.C28H36N4O9.C26H33N3O7/c1-7-53-55(52,54-8-2)39(42-24-12-10-9-11-13-24)22-16-14-21(15-17-22)25-20-28(43(3)4)26-18-23-19-27-32(44(5)6)35(47)31(38(41)50)37(49)40(27,51)36(48)29(23)34(46)30(26)33(25)45;1-37(2)27-21-14-17-13-20-19(15-5-8-18(35)9-6-15)12-16(7-10-22(38)23-4-3-11-46-23)28(39)25(20)29(40)24(17)31(42)34(21,45)32(43)26(30(27)41)33(36)44;1-34(2)24-20-12-16-11-19-18(14-6-4-3-5-7-14)10-15(8-9-17(35)13-32)25(36)22(19)26(37)21(16)28(39)31(20,42)29(40)23(27(24)38)30(33)41;1-11(2)10-41-27(39)30-15-9-16(31(3)4)13-7-12-8-14-20(32(5)6)23(35)19(26(29)38)25(37)28(14,40)24(36)17(12)22(34)18(13)21(15)33;1-4-5-6-11-7-13(10-27)20(30)17-14(11)8-12-9-15-19(29(2)3)22(32)18(25(28)35)24(34)26(15,36)23(33)16(12)21(17)31/h9-17,20,23,27,32,39,42,45-46,49,51H,7-8,18-19H2,1-6H3,(H2,41,50);5-6,8-9,12,17,21,23,27,39-40,43,45H,3-4,7,10-11,13-14H2,1-2H3,(H2,36,44);3-7,10,16,20,24,36-37,40,42H,8-9,11-13H2,1-2H3,(H2,33,41);9,11-12,14,20,33-34,37,40H,7-8,10H2,1-6H3,(H2,29,38)(H,30,39);7,12,15,19,30-31,34,36H,4-6,8-10,27H2,1-3H3,(H2,28,35)/t23-,27-,32?,39?,40-;17-,21-,23?,27-,34-;16-,20-,24-,31-;12-,14-,20-,28-;12-,15-,19-,26-/m00000/s1.
What are the key properties of (4S,4aS,5aR,12aR)-9-(aminomethyl)-7-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-9-[4-[anilino(diethoxyphosphoryl)methyl]phenyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-(4-chloro-3-oxobutyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(4-fluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[3-oxo-3-(oxolan-2-yl)propyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;2-methylpropyl N-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate?
(4S,4aS,5aR,12aR)-9-(aminomethyl)-7-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-9-[4-[anilino(diethoxyphosphoryl)methyl]phenyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-(4-chloro-3-oxobutyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(4-fluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[3-oxo-3-(oxolan-2-yl)propyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;2-methylpropyl N-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate has a molecular weight of 3076.69 g/mol, XLogP of 11.90, 38 rotatable bonds, 28 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aR)-9-(aminomethyl)-7-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-9-[4-[anilino(diethoxyphosphoryl)methyl]phenyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-(4-chloro-3-oxobutyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(4-fluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[3-oxo-3-(oxolan-2-yl)propyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;2-methylpropyl N-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate is sourced from PubChem (CID 159556089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).