About (1S,4aR,11aR,12aS)-3-acetyl-7-butoxy-1,10-bis(dimethylamino)-4,4a,6-trihydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione;(4S,4aS,5aR,12aR)-9-(aminomethyl)-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)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[(dimethylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
(1S,4aR,11aR,12aS)-3-acetyl-7-butoxy-1,10-bis(dimethylamino)-4,4a,6-trihydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione;(4S,4aS,5aR,12aR)-9-(aminomethyl)-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)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[(dimethylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 158695203) has the molecular formula C139H167N15O36
and a molecular weight of 2623.93 g/mol. Its IUPAC name is (1S,4aR,11aR,12aS)-3-acetyl-7-butoxy-1,10-bis(dimethylamino)-4,4a,6-trihydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione;(4S,4aS,5aR,12aR)-9-(aminomethyl)-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)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[(dimethylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
Frequently Asked Questions
What is the IUPAC name of (1S,4aR,11aR,12aS)-3-acetyl-7-butoxy-1,10-bis(dimethylamino)-4,4a,6-trihydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione;(4S,4aS,5aR,12aR)-9-(aminomethyl)-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)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[(dimethylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (1S,4aR,11aR,12aS)-3-acetyl-7-butoxy-1,10-bis(dimethylamino)-4,4a,6-trihydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione;(4S,4aS,5aR,12aR)-9-(aminomethyl)-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)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[(dimethylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 158695203) is (1S,4aR,11aR,12aS)-3-acetyl-7-butoxy-1,10-bis(dimethylamino)-4,4a,6-trihydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione;(4S,4aS,5aR,12aR)-9-(aminomethyl)-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)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[(dimethylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (1S,4aR,11aR,12aS)-3-acetyl-7-butoxy-1,10-bis(dimethylamino)-4,4a,6-trihydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione;(4S,4aS,5aR,12aR)-9-(aminomethyl)-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)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[(dimethylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (1S,4aR,11aR,12aS)-3-acetyl-7-butoxy-1,10-bis(dimethylamino)-4,4a,6-trihydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione;(4S,4aS,5aR,12aR)-9-(aminomethyl)-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)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[(dimethylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CCCCOc1ccc(N(C)C)c2c1C(O)=C1C(=O)[C@]3(O)C(O)=C(C(C)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2.CN(C)Cc1ccc(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.CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(CN)cc(-c5ccccc5)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)ccc(CNCC(C)(C)C)c4C[C@H]3C[C@@H]12.CN(C)c1cc(-c2ccc(CN3CCCC3)o2)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.
What is the InChIKey of (1S,4aR,11aR,12aS)-3-acetyl-7-butoxy-1,10-bis(dimethylamino)-4,4a,6-trihydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione;(4S,4aS,5aR,12aR)-9-(aminomethyl)-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)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[(dimethylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is AYQPJTAFRMOSAO-PPUMWYFOSA-N. The full InChI is InChI=1S/C32H38N4O8.C28H29N3O7.C28H36N2O7.C27H35N3O7.C24H29N3O7/c1-34(2)20-13-18(21-8-7-16(44-21)14-36-9-5-6-10-36)26(37)23-17(20)11-15-12-19-25(35(3)4)28(39)24(31(33)42)30(41)32(19,43)29(40)22(15)27(23)38;1-31(2)21-17-10-13-8-16-15(12-6-4-3-5-7-12)9-14(11-29)22(32)19(16)23(33)18(13)25(35)28(17,38)26(36)20(24(21)34)27(30)37;1-7-8-11-37-19-10-9-18(29(3)4)16-12-15-13-17-23(30(5)6)25(33)20(14(2)31)26(34)28(17,36)27(35)21(15)24(32)22(16)19;1-26(2,3)11-29-10-12-6-7-16(31)18-14(12)8-13-9-15-20(30(4)5)22(33)19(25(28)36)24(35)27(15,37)23(34)17(13)21(18)32;1-26(2)9-10-5-6-14(28)16-12(10)7-11-8-13-18(27(3)4)20(30)17(23(25)33)22(32)24(13,34)21(31)15(11)19(16)29/h7-8,13,15,19,25,37-38,41,43H,5-6,9-12,14H2,1-4H3,(H2,33,42);3-7,9,13,17,21,32-33,36,38H,8,10-11,29H2,1-2H3,(H2,30,37);9-10,15,17,23,32,34,36H,7-8,11-13H2,1-6H3;6-7,13,15,20,29,31-32,35,37H,8-11H2,1-5H3,(H2,28,36);5-6,11,13,18,28-29,32,34H,7-9H2,1-4H3,(H2,25,33)/t15-,19-,25-,32-;13-,17-,21-,28-;15-,17-,23-,28+;13-,15-,20-,27-;11-,13-,18-,24-/m00000/s1.
What are the key properties of (1S,4aR,11aR,12aS)-3-acetyl-7-butoxy-1,10-bis(dimethylamino)-4,4a,6-trihydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione;(4S,4aS,5aR,12aR)-9-(aminomethyl)-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)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[(dimethylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(1S,4aR,11aR,12aS)-3-acetyl-7-butoxy-1,10-bis(dimethylamino)-4,4a,6-trihydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione;(4S,4aS,5aR,12aR)-9-(aminomethyl)-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)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[(dimethylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 2623.93 g/mol, XLogP of 6.71, 26 rotatable bonds, 25 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aR,11aR,12aS)-3-acetyl-7-butoxy-1,10-bis(dimethylamino)-4,4a,6-trihydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione;(4S,4aS,5aR,12aR)-9-(aminomethyl)-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)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[(dimethylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 158695203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).