3-[(6aR,10S,10aS,11aR)-3-(aminomethyl)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoic acid;(4S,4aS,5aR,12aR)-9-(aminomethyl)-4-(dimethylamino)-7-(4-fluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[2-(4-aminophenyl)ethynyl]-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)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[4-(4-methylphenyl)sulfonylbut-1-ynyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[(3-fluorophenyl)carbamoylamino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C152H158F2N18O40S — CID 158589208

IUPAC3-[(6aR,10S,10aS,11aR)-3-(aminomethyl)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoic acid;(4S,4aS,5aR,12aR)-9-(aminomethyl)-4-(dimethylamino)-7-(4-fluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[2-(4-aminophenyl)ethynyl]-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)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[4-(4-methylphenyl)sulfonylbut-1-ynyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[(3-fluorophenyl)carbamoylamino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(CN)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(CN)cc(-c5cccc(C(=O)O)c5)c4C[C@H]3C[C@@H]12.CN(C)c1cc(C#Cc2ccc(N)cc2)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.CN(C)c1cc(NC(=O)Nc2cccc(F)c2)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.Cc1ccc(S(=O)(=O)CCC#Cc2cc(N(C)C)c3c(c2O)C(O)=C2C(=O)[C@]4(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]4C[C@@H]2C3)cc1
InChIInChI=1S/C34H37N3O9S.C31H32N4O7.C30H32FN5O8.C29H29N3O9.C28H28FN3O7/c1-17-9-11-20(12-10-17)47(45,46)13-7-6-8-18-16-23(36(2)3)21-14-19-15-22-27(37(4)5)30(40)26(33(35)43)32(42)34(22,44)31(41)24(19)29(39)25(21)28(18)38;1-34(2)20-13-15(8-5-14-6-9-17(32)10-7-14)25(36)22-18(20)11-16-12-19-24(35(3)4)27(38)23(30(33)41)29(40)31(19,42)28(39)21(16)26(22)37;1-35(2)18-11-17(34-29(43)33-14-7-5-6-13(31)10-14)23(37)20-15(18)8-12-9-16-22(36(3)4)25(39)21(28(32)42)27(41)30(16,44)26(40)19(12)24(20)38;1-32(2)21-17-9-13-7-16-15(11-4-3-5-12(6-11)28(39)40)8-14(10-30)22(33)19(16)23(34)18(13)25(36)29(17,41)26(37)20(24(21)35)27(31)38;1-32(2)21-17-9-12-7-16-15(11-3-5-14(29)6-4-11)8-13(10-30)22(33)19(16)23(34)18(12)25(36)28(17,39)26(37)20(24(21)35)27(31)38/h9-12,16,19,22,27,38-39,42,44H,7,13-15H2,1-5H3,(H2,35,43);6-7,9-10,13,16,19,24,36-37,40,42H,11-12,32H2,1-4H3,(H2,33,41);5-7,10-12,16,22,37-38,41,44H,8-9H2,1-4H3,(H2,32,42)(H2,33,34,43);3-6,8,13,17,21,33-34,37,41H,7,9-10,30H2,1-2H3,(H2,31,38)(H,39,40);3-6,8,12,17,21,33-34,37,39H,7,9-10,30H2,1-2H3,(H2,31,38)/t19-,22-,27-,34-;16-,19-,24-,31-;12-,16-,22-,30-;13-,17-,21-,29-;12-,17-,21-,28-/m00000/s1
InChIKeyWTGIGCFGFGNLPJ-QISHUZQOSA-N
MW2947.08 g/mol
LogP6.40
Rot. Bonds23

About 3-[(6aR,10S,10aS,11aR)-3-(aminomethyl)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoic acid;(4S,4aS,5aR,12aR)-9-(aminomethyl)-4-(dimethylamino)-7-(4-fluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[2-(4-aminophenyl)ethynyl]-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)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[4-(4-methylphenyl)sulfonylbut-1-ynyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[(3-fluorophenyl)carbamoylamino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

3-[(6aR,10S,10aS,11aR)-3-(aminomethyl)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoic acid;(4S,4aS,5aR,12aR)-9-(aminomethyl)-4-(dimethylamino)-7-(4-fluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[2-(4-aminophenyl)ethynyl]-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)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[4-(4-methylphenyl)sulfonylbut-1-ynyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[(3-fluorophenyl)carbamoylamino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 158589208) has the molecular formula C152H158F2N18O40S and a molecular weight of 2947.08 g/mol. Its IUPAC name is 3-[(6aR,10S,10aS,11aR)-3-(aminomethyl)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoic acid;(4S,4aS,5aR,12aR)-9-(aminomethyl)-4-(dimethylamino)-7-(4-fluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[2-(4-aminophenyl)ethynyl]-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)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[4-(4-methylphenyl)sulfonylbut-1-ynyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[(3-fluorophenyl)carbamoylamino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name3-[(6aR,10S,10aS,11aR)-3-(aminomethyl)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoic acid;(4S,4aS,5aR,12aR)-9-(aminomethyl)-4-(dimethylamino)-7-(4-fluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[2-(4-aminophenyl)ethynyl]-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)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[4-(4-methylphenyl)sulfonylbut-1-ynyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[(3-fluorophenyl)carbamoylamino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID158589208
Molecular FormulaC152H158F2N18O40S
Molecular Weight2947.08 g/mol
Exact Mass2945.06
IUPAC Name3-[(6aR,10S,10aS,11aR)-3-(aminomethyl)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoic acid;(4S,4aS,5aR,12aR)-9-(aminomethyl)-4-(dimethylamino)-7-(4-fluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[2-(4-aminophenyl)ethynyl]-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)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[4-(4-methylphenyl)sulfonylbut-1-ynyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[(3-fluorophenyl)carbamoylamino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(CN)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(CN)cc(-c5cccc(C(=O)O)c5)c4C[C@H]3C[C@@H]12.CN(C)c1cc(C#Cc2ccc(N)cc2)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.CN(C)c1cc(NC(=O)Nc2cccc(F)c2)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.Cc1ccc(S(=O)(=O)CCC#Cc2cc(N(C)C)c3c(c2O)C(O)=C2C(=O)[C@]4(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]4C[C@@H]2C3)cc1
InChIInChI=1S/C34H37N3O9S.C31H32N4O7.C30H32FN5O8.C29H29N3O9.C28H28FN3O7/c1-17-9-11-20(12-10-17)47(45,46)13-7-6-8-18-16-23(36(2)3)21-14-19-15-22-27(37(4)5)30(40)26(33(35)43)32(42)34(22,44)31(41)24(19)29(39)25(21)28(18)38;1-34(2)20-13-15(8-5-14-6-9-17(32)10-7-14)25(36)22-18(20)11-16-12-19-24(35(3)4)27(38)23(30(33)41)29(40)31(19,42)28(39)21(16)26(22)37;1-35(2)18-11-17(34-29(43)33-14-7-5-6-13(31)10-14)23(37)20-15(18)8-12-9-16-22(36(3)4)25(39)21(28(32)42)27(41)30(16,44)26(40)19(12)24(20)38;1-32(2)21-17-9-13-7-16-15(11-4-3-5-12(6-11)28(39)40)8-14(10-30)22(33)19(16)23(34)18(13)25(36)29(17,41)26(37)20(24(21)35)27(31)38;1-32(2)21-17-9-12-7-16-15(11-3-5-14(29)6-4-11)8-13(10-30)22(33)19(16)23(34)18(12)25(36)28(17,39)26(37)20(24(21)35)27(31)38/h9-12,16,19,22,27,38-39,42,44H,7,13-15H2,1-5H3,(H2,35,43);6-7,9-10,13,16,19,24,36-37,40,42H,11-12,32H2,1-4H3,(H2,33,41);5-7,10-12,16,22,37-38,41,44H,8-9H2,1-4H3,(H2,32,42)(H2,33,34,43);3-6,8,13,17,21,33-34,37,41H,7,9-10,30H2,1-2H3,(H2,31,38)(H,39,40);3-6,8,12,17,21,33-34,37,39H,7,9-10,30H2,1-2H3,(H2,31,38)/t19-,22-,27-,34-;16-,19-,24-,31-;12-,16-,22-,30-;13-,17-,21-,29-;12-,17-,21-,28-/m00000/s1
InChIKeyWTGIGCFGFGNLPJ-QISHUZQOSA-N
XLogP6.40
TPSA1007.30 Ų
H-Bond Donors31
H-Bond Acceptors50
Rotatable Bonds23
Heavy Atoms213
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002947.08
LogP ≤ 56.40
H-Bond Donors ≤ 531
H-Bond Acceptors ≤ 1050

Analyze 3-[(6aR,10S,10aS,11aR)-3-(aminomethyl)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoic acid;(4S,4aS,5aR,12aR)-9-(aminomethyl)-4-(dimethylamino)-7-(4-fluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[2-(4-aminophenyl)ethynyl]-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)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[4-(4-methylphenyl)sulfonylbut-1-ynyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[(3-fluorophenyl)carbamoylamino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[(4-methoxyphenyl)carbamoylamino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;N-[[(6aR,10S,10aS,11aR)-3-tert-butyl-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]methyl]pyridine-3-carboxamide;(4S,12aR)-9-(3-acetamidophenyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[3-[(4-methylphenyl)sulfonylamino]prop-1-ynyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;N-[[(7S,10aR)-9-carbamoyl-7-(dimethylamino)-4-ethyl-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]pyridine-3-carboxamide
CID 159794533
(4S,12aR)-9-[(4-aminobenzoyl)amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid
CID 69200097
(4S,12aR)-9-[(2-aminoacetyl)amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54676018
(4S,4aS,5aR,12aR)-9-but-1-ynyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58676822
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(4-methylphenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 59979684
(4R,12aR)-9-acetamido-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 163593987
(4S)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[3-(trifluoromethyl)benzoyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 69201798
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-prop-1-ynyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54704457
(4S,4aR,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(2-pyridin-3-ylethynyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137476458
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[(2-hydrazinylacetyl)amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54738166
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54704423
4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54680945

Frequently Asked Questions

What is the IUPAC name of 3-[(6aR,10S,10aS,11aR)-3-(aminomethyl)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoic acid;(4S,4aS,5aR,12aR)-9-(aminomethyl)-4-(dimethylamino)-7-(4-fluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[2-(4-aminophenyl)ethynyl]-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)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[4-(4-methylphenyl)sulfonylbut-1-ynyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[(3-fluorophenyl)carbamoylamino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of 3-[(6aR,10S,10aS,11aR)-3-(aminomethyl)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoic acid;(4S,4aS,5aR,12aR)-9-(aminomethyl)-4-(dimethylamino)-7-(4-fluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[2-(4-aminophenyl)ethynyl]-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)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[4-(4-methylphenyl)sulfonylbut-1-ynyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[(3-fluorophenyl)carbamoylamino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 158589208) is 3-[(6aR,10S,10aS,11aR)-3-(aminomethyl)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoic acid;(4S,4aS,5aR,12aR)-9-(aminomethyl)-4-(dimethylamino)-7-(4-fluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[2-(4-aminophenyl)ethynyl]-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)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[4-(4-methylphenyl)sulfonylbut-1-ynyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[(3-fluorophenyl)carbamoylamino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for 3-[(6aR,10S,10aS,11aR)-3-(aminomethyl)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoic acid;(4S,4aS,5aR,12aR)-9-(aminomethyl)-4-(dimethylamino)-7-(4-fluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[2-(4-aminophenyl)ethynyl]-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)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[4-(4-methylphenyl)sulfonylbut-1-ynyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[(3-fluorophenyl)carbamoylamino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for 3-[(6aR,10S,10aS,11aR)-3-(aminomethyl)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoic acid;(4S,4aS,5aR,12aR)-9-(aminomethyl)-4-(dimethylamino)-7-(4-fluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[2-(4-aminophenyl)ethynyl]-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)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[4-(4-methylphenyl)sulfonylbut-1-ynyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[(3-fluorophenyl)carbamoylamino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is 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(-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(CN)cc(-c5cccc(C(=O)O)c5)c4C[C@H]3C[C@@H]12.CN(C)c1cc(C#Cc2ccc(N)cc2)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.CN(C)c1cc(NC(=O)Nc2cccc(F)c2)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.Cc1ccc(S(=O)(=O)CCC#Cc2cc(N(C)C)c3c(c2O)C(O)=C2C(=O)[C@]4(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]4C[C@@H]2C3)cc1.
What is the InChIKey of 3-[(6aR,10S,10aS,11aR)-3-(aminomethyl)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoic acid;(4S,4aS,5aR,12aR)-9-(aminomethyl)-4-(dimethylamino)-7-(4-fluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[2-(4-aminophenyl)ethynyl]-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)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[4-(4-methylphenyl)sulfonylbut-1-ynyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[(3-fluorophenyl)carbamoylamino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is WTGIGCFGFGNLPJ-QISHUZQOSA-N. The full InChI is InChI=1S/C34H37N3O9S.C31H32N4O7.C30H32FN5O8.C29H29N3O9.C28H28FN3O7/c1-17-9-11-20(12-10-17)47(45,46)13-7-6-8-18-16-23(36(2)3)21-14-19-15-22-27(37(4)5)30(40)26(33(35)43)32(42)34(22,44)31(41)24(19)29(39)25(21)28(18)38;1-34(2)20-13-15(8-5-14-6-9-17(32)10-7-14)25(36)22-18(20)11-16-12-19-24(35(3)4)27(38)23(30(33)41)29(40)31(19,42)28(39)21(16)26(22)37;1-35(2)18-11-17(34-29(43)33-14-7-5-6-13(31)10-14)23(37)20-15(18)8-12-9-16-22(36(3)4)25(39)21(28(32)42)27(41)30(16,44)26(40)19(12)24(20)38;1-32(2)21-17-9-13-7-16-15(11-4-3-5-12(6-11)28(39)40)8-14(10-30)22(33)19(16)23(34)18(13)25(36)29(17,41)26(37)20(24(21)35)27(31)38;1-32(2)21-17-9-12-7-16-15(11-3-5-14(29)6-4-11)8-13(10-30)22(33)19(16)23(34)18(12)25(36)28(17,39)26(37)20(24(21)35)27(31)38/h9-12,16,19,22,27,38-39,42,44H,7,13-15H2,1-5H3,(H2,35,43);6-7,9-10,13,16,19,24,36-37,40,42H,11-12,32H2,1-4H3,(H2,33,41);5-7,10-12,16,22,37-38,41,44H,8-9H2,1-4H3,(H2,32,42)(H2,33,34,43);3-6,8,13,17,21,33-34,37,41H,7,9-10,30H2,1-2H3,(H2,31,38)(H,39,40);3-6,8,12,17,21,33-34,37,39H,7,9-10,30H2,1-2H3,(H2,31,38)/t19-,22-,27-,34-;16-,19-,24-,31-;12-,16-,22-,30-;13-,17-,21-,29-;12-,17-,21-,28-/m00000/s1.
What are the key properties of 3-[(6aR,10S,10aS,11aR)-3-(aminomethyl)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoic acid;(4S,4aS,5aR,12aR)-9-(aminomethyl)-4-(dimethylamino)-7-(4-fluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[2-(4-aminophenyl)ethynyl]-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)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[4-(4-methylphenyl)sulfonylbut-1-ynyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[(3-fluorophenyl)carbamoylamino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
3-[(6aR,10S,10aS,11aR)-3-(aminomethyl)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoic acid;(4S,4aS,5aR,12aR)-9-(aminomethyl)-4-(dimethylamino)-7-(4-fluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[2-(4-aminophenyl)ethynyl]-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)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[4-(4-methylphenyl)sulfonylbut-1-ynyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[(3-fluorophenyl)carbamoylamino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 2947.08 g/mol, XLogP of 6.40, 23 rotatable bonds, 31 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6aR,10S,10aS,11aR)-3-(aminomethyl)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoic acid;(4S,4aS,5aR,12aR)-9-(aminomethyl)-4-(dimethylamino)-7-(4-fluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[2-(4-aminophenyl)ethynyl]-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)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[4-(4-methylphenyl)sulfonylbut-1-ynyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[(3-fluorophenyl)carbamoylamino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 158589208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).