(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-nitro-3,12-dioxo-7-(1,2,2-trifluoroethenyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,12aR)-4-(dimethylamino)-7-ethyl-1,10,11,12a-tetrahydroxy-9-[[methyl(prop-2-enyl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(6-fluoro-3-pyridinyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(piperidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(6-fluoro-3-pyridinyl)-1,10,11,12a-tetrahydroxy-9-[[methyl(prop-2-enyl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(furan-3-yl)-1,10,11,12a-tetrahydroxy-9-[(Z)-4-methylhex-4-enyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C146H159F5N16O38 — CID 157138208

IUPAC(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-nitro-3,12-dioxo-7-(1,2,2-trifluoroethenyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,12aR)-4-(dimethylamino)-7-ethyl-1,10,11,12a-tetrahydroxy-9-[[methyl(prop-2-enyl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(6-fluoro-3-pyridinyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(piperidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(6-fluoro-3-pyridinyl)-1,10,11,12a-tetrahydroxy-9-[[methyl(prop-2-enyl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(furan-3-yl)-1,10,11,12a-tetrahydroxy-9-[(Z)-4-methylhex-4-enyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESC/C=C(/C)CCCc1cc(-c2ccoc2)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.C=CCN(C)Cc1cc(-c2ccc(F)nc2)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.C=CCN(C)Cc1cc(CC)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.CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(CN5CCCCC5)cc(-c5ccc(F)nc5)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([N+](=O)[O-])cc(C(F)=C(F)F)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C32H35FN4O7.C32H36N2O8.C31H33FN4O7.C28H35N3O7.C23H20F3N3O9/c1-36(2)25-20-12-16-10-19-18(15-6-7-21(33)35-13-15)11-17(14-37-8-4-3-5-9-37)26(38)23(19)27(39)22(16)29(41)32(20,44)30(42)24(28(25)40)31(34)43;1-5-15(2)7-6-8-16-11-19(17-9-10-42-14-17)20-12-18-13-21-25(34(3)4)28(37)24(31(33)40)30(39)32(21,41)29(38)22(18)27(36)23(20)26(16)35;1-5-8-36(4)13-16-10-17(14-6-7-20(32)34-12-14)18-9-15-11-19-24(35(2)3)27(39)23(30(33)42)29(41)31(19,43)28(40)21(15)26(38)22(18)25(16)37;1-6-8-31(5)12-15-9-13(7-2)16-10-14-11-17-21(30(3)4)24(34)20(27(29)37)26(36)28(17,38)25(35)18(14)23(33)19(16)22(15)32;1-28(2)15-9-4-6-3-7-8(14(24)21(25)26)5-10(29(37)38)16(30)12(7)17(31)11(6)19(33)23(9,36)20(34)13(18(15)32)22(27)35/h6-7,11,13,16,20,25,38-39,42,44H,3-5,8-10,12,14H2,1-2H3,(H2,34,43);5,9-11,14,18,21,25,35-36,39,41H,6-8,12-13H2,1-4H3,(H2,33,40);5-7,10,12,15,19,24,37-38,41,43H,1,8-9,11,13H2,2-4H3,(H2,33,42);6,9,14,17,21,32-33,36,38H,1,7-8,10-12H2,2-5H3,(H2,29,37);5-6,9,15,30-31,34,36H,3-4H2,1-2H3,(H2,27,35)/b;15-5-;;;/t16-,20-,25-,32-;18-,21-,25-,32-;15-,19-,24-,31-;14-,17-,21+,28-;6-,9-,15-,23-/m00000/s1
InChIKeyOVNVIWUUIKAKDZ-XBCQQACDSA-N
MW2840.94 g/mol
LogP10.00
Rot. Bonds30

About (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-nitro-3,12-dioxo-7-(1,2,2-trifluoroethenyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,12aR)-4-(dimethylamino)-7-ethyl-1,10,11,12a-tetrahydroxy-9-[[methyl(prop-2-enyl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(6-fluoro-3-pyridinyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(piperidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(6-fluoro-3-pyridinyl)-1,10,11,12a-tetrahydroxy-9-[[methyl(prop-2-enyl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(furan-3-yl)-1,10,11,12a-tetrahydroxy-9-[(Z)-4-methylhex-4-enyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-nitro-3,12-dioxo-7-(1,2,2-trifluoroethenyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,12aR)-4-(dimethylamino)-7-ethyl-1,10,11,12a-tetrahydroxy-9-[[methyl(prop-2-enyl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(6-fluoro-3-pyridinyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(piperidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(6-fluoro-3-pyridinyl)-1,10,11,12a-tetrahydroxy-9-[[methyl(prop-2-enyl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(furan-3-yl)-1,10,11,12a-tetrahydroxy-9-[(Z)-4-methylhex-4-enyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 157138208) has the molecular formula C146H159F5N16O38 and a molecular weight of 2840.94 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-nitro-3,12-dioxo-7-(1,2,2-trifluoroethenyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,12aR)-4-(dimethylamino)-7-ethyl-1,10,11,12a-tetrahydroxy-9-[[methyl(prop-2-enyl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(6-fluoro-3-pyridinyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(piperidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(6-fluoro-3-pyridinyl)-1,10,11,12a-tetrahydroxy-9-[[methyl(prop-2-enyl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(furan-3-yl)-1,10,11,12a-tetrahydroxy-9-[(Z)-4-methylhex-4-enyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-nitro-3,12-dioxo-7-(1,2,2-trifluoroethenyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,12aR)-4-(dimethylamino)-7-ethyl-1,10,11,12a-tetrahydroxy-9-[[methyl(prop-2-enyl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(6-fluoro-3-pyridinyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(piperidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(6-fluoro-3-pyridinyl)-1,10,11,12a-tetrahydroxy-9-[[methyl(prop-2-enyl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(furan-3-yl)-1,10,11,12a-tetrahydroxy-9-[(Z)-4-methylhex-4-enyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID157138208
Molecular FormulaC146H159F5N16O38
Molecular Weight2840.94 g/mol
Exact Mass2839.09
IUPAC Name(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-nitro-3,12-dioxo-7-(1,2,2-trifluoroethenyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,12aR)-4-(dimethylamino)-7-ethyl-1,10,11,12a-tetrahydroxy-9-[[methyl(prop-2-enyl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(6-fluoro-3-pyridinyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(piperidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(6-fluoro-3-pyridinyl)-1,10,11,12a-tetrahydroxy-9-[[methyl(prop-2-enyl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(furan-3-yl)-1,10,11,12a-tetrahydroxy-9-[(Z)-4-methylhex-4-enyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESC/C=C(/C)CCCc1cc(-c2ccoc2)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.C=CCN(C)Cc1cc(-c2ccc(F)nc2)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.C=CCN(C)Cc1cc(CC)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.CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(CN5CCCCC5)cc(-c5ccc(F)nc5)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([N+](=O)[O-])cc(C(F)=C(F)F)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C32H35FN4O7.C32H36N2O8.C31H33FN4O7.C28H35N3O7.C23H20F3N3O9/c1-36(2)25-20-12-16-10-19-18(15-6-7-21(33)35-13-15)11-17(14-37-8-4-3-5-9-37)26(38)23(19)27(39)22(16)29(41)32(20,44)30(42)24(28(25)40)31(34)43;1-5-15(2)7-6-8-16-11-19(17-9-10-42-14-17)20-12-18-13-21-25(34(3)4)28(37)24(31(33)40)30(39)32(21,41)29(38)22(18)27(36)23(20)26(16)35;1-5-8-36(4)13-16-10-17(14-6-7-20(32)34-12-14)18-9-15-11-19-24(35(2)3)27(39)23(30(33)42)29(41)31(19,43)28(40)21(15)26(38)22(18)25(16)37;1-6-8-31(5)12-15-9-13(7-2)16-10-14-11-17-21(30(3)4)24(34)20(27(29)37)26(36)28(17,38)25(35)18(14)23(33)19(16)22(15)32;1-28(2)15-9-4-6-3-7-8(14(24)21(25)26)5-10(29(37)38)16(30)12(7)17(31)11(6)19(33)23(9,36)20(34)13(18(15)32)22(27)35/h6-7,11,13,16,20,25,38-39,42,44H,3-5,8-10,12,14H2,1-2H3,(H2,34,43);5,9-11,14,18,21,25,35-36,39,41H,6-8,12-13H2,1-4H3,(H2,33,40);5-7,10,12,15,19,24,37-38,41,43H,1,8-9,11,13H2,2-4H3,(H2,33,42);6,9,14,17,21,32-33,36,38H,1,7-8,10-12H2,2-5H3,(H2,29,37);5-6,9,15,30-31,34,36H,3-4H2,1-2H3,(H2,27,35)/b;15-5-;;;/t16-,20-,25-,32-;18-,21-,25-,32-;15-,19-,24-,31-;14-,17-,21+,28-;6-,9-,15-,23-/m00000/s1
InChIKeyOVNVIWUUIKAKDZ-XBCQQACDSA-N
XLogP10.00
TPSA898.73 Ų
H-Bond Donors25
H-Bond Acceptors48
Rotatable Bonds30
Heavy Atoms205
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002840.94
LogP ≤ 510.00
H-Bond Donors ≤ 525
H-Bond Acceptors ≤ 1048

Analyze (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-nitro-3,12-dioxo-7-(1,2,2-trifluoroethenyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,12aR)-4-(dimethylamino)-7-ethyl-1,10,11,12a-tetrahydroxy-9-[[methyl(prop-2-enyl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(6-fluoro-3-pyridinyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(piperidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(6-fluoro-3-pyridinyl)-1,10,11,12a-tetrahydroxy-9-[[methyl(prop-2-enyl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(furan-3-yl)-1,10,11,12a-tetrahydroxy-9-[(Z)-4-methylhex-4-enyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

(4S,4aR,5aR,12aS)-9-(diethylaminomethyl)-4-(dimethylamino)-7-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137476306
(4S,4aS,5aR,12aR)-9-[[aminomethyl(2-methylpropyl)amino]methyl]-4-(dimethylamino)-7-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 140506171
(4R,4aS,5aR,12aS)-9-amino-4-(dimethylamino)-7-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137476221
(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(piperidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 59653983
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(piperidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 59653863
(4aS,5aR,12aR)-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-9-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58632409
(4R,4aS,5aR,12aR)-4-(dimethylamino)-7-ethyl-1,10,11,12a-tetrahydroxy-9-(4-methylpentyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 162185381
4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(morpholin-4-ylmethyl)-3,12-dioxo-7-thiophen-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 118504902
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(furan-3-yl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-9-(piperidin-1-ylmethyl)-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 134185051
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[2-ethyl-5-(piperidin-1-ylmethyl)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 70893416
(4S,12aR)-7-(dibutylamino)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-nitro-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67783201
(4R,4aR,5aS,12aS)-4-(dimethylamino)-7-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(3-oxo-3-pyridin-3-ylpropyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58461174

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-nitro-3,12-dioxo-7-(1,2,2-trifluoroethenyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,12aR)-4-(dimethylamino)-7-ethyl-1,10,11,12a-tetrahydroxy-9-[[methyl(prop-2-enyl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(6-fluoro-3-pyridinyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(piperidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(6-fluoro-3-pyridinyl)-1,10,11,12a-tetrahydroxy-9-[[methyl(prop-2-enyl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(furan-3-yl)-1,10,11,12a-tetrahydroxy-9-[(Z)-4-methylhex-4-enyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-nitro-3,12-dioxo-7-(1,2,2-trifluoroethenyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,12aR)-4-(dimethylamino)-7-ethyl-1,10,11,12a-tetrahydroxy-9-[[methyl(prop-2-enyl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(6-fluoro-3-pyridinyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(piperidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(6-fluoro-3-pyridinyl)-1,10,11,12a-tetrahydroxy-9-[[methyl(prop-2-enyl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(furan-3-yl)-1,10,11,12a-tetrahydroxy-9-[(Z)-4-methylhex-4-enyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 157138208) is (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-nitro-3,12-dioxo-7-(1,2,2-trifluoroethenyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,12aR)-4-(dimethylamino)-7-ethyl-1,10,11,12a-tetrahydroxy-9-[[methyl(prop-2-enyl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(6-fluoro-3-pyridinyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(piperidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(6-fluoro-3-pyridinyl)-1,10,11,12a-tetrahydroxy-9-[[methyl(prop-2-enyl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(furan-3-yl)-1,10,11,12a-tetrahydroxy-9-[(Z)-4-methylhex-4-enyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-nitro-3,12-dioxo-7-(1,2,2-trifluoroethenyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,12aR)-4-(dimethylamino)-7-ethyl-1,10,11,12a-tetrahydroxy-9-[[methyl(prop-2-enyl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(6-fluoro-3-pyridinyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(piperidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(6-fluoro-3-pyridinyl)-1,10,11,12a-tetrahydroxy-9-[[methyl(prop-2-enyl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(furan-3-yl)-1,10,11,12a-tetrahydroxy-9-[(Z)-4-methylhex-4-enyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-nitro-3,12-dioxo-7-(1,2,2-trifluoroethenyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,12aR)-4-(dimethylamino)-7-ethyl-1,10,11,12a-tetrahydroxy-9-[[methyl(prop-2-enyl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(6-fluoro-3-pyridinyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(piperidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(6-fluoro-3-pyridinyl)-1,10,11,12a-tetrahydroxy-9-[[methyl(prop-2-enyl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(furan-3-yl)-1,10,11,12a-tetrahydroxy-9-[(Z)-4-methylhex-4-enyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is C/C=C(/C)CCCc1cc(-c2ccoc2)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.C=CCN(C)Cc1cc(-c2ccc(F)nc2)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.C=CCN(C)Cc1cc(CC)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.CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(CN5CCCCC5)cc(-c5ccc(F)nc5)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([N+](=O)[O-])cc(C(F)=C(F)F)c4C[C@H]3C[C@@H]12.
What is the InChIKey of (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-nitro-3,12-dioxo-7-(1,2,2-trifluoroethenyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,12aR)-4-(dimethylamino)-7-ethyl-1,10,11,12a-tetrahydroxy-9-[[methyl(prop-2-enyl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(6-fluoro-3-pyridinyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(piperidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(6-fluoro-3-pyridinyl)-1,10,11,12a-tetrahydroxy-9-[[methyl(prop-2-enyl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(furan-3-yl)-1,10,11,12a-tetrahydroxy-9-[(Z)-4-methylhex-4-enyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is OVNVIWUUIKAKDZ-XBCQQACDSA-N. The full InChI is InChI=1S/C32H35FN4O7.C32H36N2O8.C31H33FN4O7.C28H35N3O7.C23H20F3N3O9/c1-36(2)25-20-12-16-10-19-18(15-6-7-21(33)35-13-15)11-17(14-37-8-4-3-5-9-37)26(38)23(19)27(39)22(16)29(41)32(20,44)30(42)24(28(25)40)31(34)43;1-5-15(2)7-6-8-16-11-19(17-9-10-42-14-17)20-12-18-13-21-25(34(3)4)28(37)24(31(33)40)30(39)32(21,41)29(38)22(18)27(36)23(20)26(16)35;1-5-8-36(4)13-16-10-17(14-6-7-20(32)34-12-14)18-9-15-11-19-24(35(2)3)27(39)23(30(33)42)29(41)31(19,43)28(40)21(15)26(38)22(18)25(16)37;1-6-8-31(5)12-15-9-13(7-2)16-10-14-11-17-21(30(3)4)24(34)20(27(29)37)26(36)28(17,38)25(35)18(14)23(33)19(16)22(15)32;1-28(2)15-9-4-6-3-7-8(14(24)21(25)26)5-10(29(37)38)16(30)12(7)17(31)11(6)19(33)23(9,36)20(34)13(18(15)32)22(27)35/h6-7,11,13,16,20,25,38-39,42,44H,3-5,8-10,12,14H2,1-2H3,(H2,34,43);5,9-11,14,18,21,25,35-36,39,41H,6-8,12-13H2,1-4H3,(H2,33,40);5-7,10,12,15,19,24,37-38,41,43H,1,8-9,11,13H2,2-4H3,(H2,33,42);6,9,14,17,21,32-33,36,38H,1,7-8,10-12H2,2-5H3,(H2,29,37);5-6,9,15,30-31,34,36H,3-4H2,1-2H3,(H2,27,35)/b;15-5-;;;/t16-,20-,25-,32-;18-,21-,25-,32-;15-,19-,24-,31-;14-,17-,21+,28-;6-,9-,15-,23-/m00000/s1.
What are the key properties of (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-nitro-3,12-dioxo-7-(1,2,2-trifluoroethenyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,12aR)-4-(dimethylamino)-7-ethyl-1,10,11,12a-tetrahydroxy-9-[[methyl(prop-2-enyl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(6-fluoro-3-pyridinyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(piperidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(6-fluoro-3-pyridinyl)-1,10,11,12a-tetrahydroxy-9-[[methyl(prop-2-enyl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(furan-3-yl)-1,10,11,12a-tetrahydroxy-9-[(Z)-4-methylhex-4-enyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-nitro-3,12-dioxo-7-(1,2,2-trifluoroethenyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,12aR)-4-(dimethylamino)-7-ethyl-1,10,11,12a-tetrahydroxy-9-[[methyl(prop-2-enyl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(6-fluoro-3-pyridinyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(piperidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(6-fluoro-3-pyridinyl)-1,10,11,12a-tetrahydroxy-9-[[methyl(prop-2-enyl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(furan-3-yl)-1,10,11,12a-tetrahydroxy-9-[(Z)-4-methylhex-4-enyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 2840.94 g/mol, XLogP of 10.00, 30 rotatable bonds, 25 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-nitro-3,12-dioxo-7-(1,2,2-trifluoroethenyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,12aR)-4-(dimethylamino)-7-ethyl-1,10,11,12a-tetrahydroxy-9-[[methyl(prop-2-enyl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(6-fluoro-3-pyridinyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(piperidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(6-fluoro-3-pyridinyl)-1,10,11,12a-tetrahydroxy-9-[[methyl(prop-2-enyl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(furan-3-yl)-1,10,11,12a-tetrahydroxy-9-[(Z)-4-methylhex-4-enyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 157138208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).