(4S,4aS,5aR,12aR)-7-(4-tert-butylphenyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(furan-2-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4-methoxyphenyl) N-[(6aR,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]carbamate;(4-methylphenyl) N-[(6aR,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]carbamate

C144H143N15O43S — CID 158465769

IUPAC(4S,4aS,5aR,12aR)-7-(4-tert-butylphenyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(furan-2-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4-methoxyphenyl) N-[(6aR,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]carbamate;(4-methylphenyl) N-[(6aR,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]carbamate
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5ccc(C(C)(C)C)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)ccc(-c5ccco5)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(Nc5nc(-c6cccc([N+](=O)[O-])c6)cs5)c4C[C@H]3C[C@@H]12.COc1ccc(OC(=O)Nc2ccc(O)c3c2C[C@H]2C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)cc1.Cc1ccc(OC(=O)Nc2ccc(O)c3c2C[C@H]2C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)cc1
InChIInChI=1S/C31H34N2O7.C30H27N5O9S.C29H29N3O10.C29H29N3O9.C25H24N2O8/c1-30(2,3)16-8-6-14(7-9-16)17-10-11-20(34)22-18(17)12-15-13-19-24(33(4)5)26(36)23(29(32)39)28(38)31(19,40)27(37)21(15)25(22)35;1-34(2)23-16-10-13-9-15-17(32-29-33-18(11-45-29)12-4-3-5-14(8-12)35(43)44)6-7-19(36)21(15)24(37)20(13)26(39)30(16,42)27(40)22(25(23)38)28(31)41;1-32(2)22-16-11-12-10-15-17(31-28(39)42-14-6-4-13(41-3)5-7-14)8-9-18(33)20(15)23(34)19(12)25(36)29(16,40)26(37)21(24(22)35)27(30)38;1-12-4-6-14(7-5-12)41-28(39)31-17-8-9-18(33)20-15(17)10-13-11-16-22(32(2)3)24(35)21(27(30)38)26(37)29(16,40)25(36)19(13)23(20)34;1-27(2)19-13-9-10-8-12-11(15-4-3-7-35-15)5-6-14(28)17(12)20(29)16(10)22(31)25(13,34)23(32)18(21(19)30)24(26)33/h6-11,15,19,24,34-35,38,40H,12-13H2,1-5H3,(H2,32,39);3-8,11,13,16,23,36-37,40,42H,9-10H2,1-2H3,(H2,31,41)(H,32,33);4-9,12,16,22,33-34,37,40H,10-11H2,1-3H3,(H2,30,38)(H,31,39);4-9,13,16,22,33-34,37,40H,10-11H2,1-3H3,(H2,30,38)(H,31,39);3-7,10,13,19,28-29,32,34H,8-9H2,1-2H3,(H2,26,33)/t15-,19-,24-,31-;13-,16-,23-,30-;12-,16-,22-,29-;13-,16-,22-,29-;10-,13-,19-,25-/m00000/s1
InChIKeyTWFBJFRWCPXWHU-PPZHZGLUSA-N
MW2803.86 g/mol
LogP10.36
Rot. Bonds21

About (4S,4aS,5aR,12aR)-7-(4-tert-butylphenyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(furan-2-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4-methoxyphenyl) N-[(6aR,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]carbamate;(4-methylphenyl) N-[(6aR,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]carbamate

(4S,4aS,5aR,12aR)-7-(4-tert-butylphenyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(furan-2-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4-methoxyphenyl) N-[(6aR,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]carbamate;(4-methylphenyl) N-[(6aR,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]carbamate (PubChem CID 158465769) has the molecular formula C144H143N15O43S and a molecular weight of 2803.86 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-7-(4-tert-butylphenyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(furan-2-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4-methoxyphenyl) N-[(6aR,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]carbamate;(4-methylphenyl) N-[(6aR,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]carbamate.

Molecular Properties

Compound Name(4S,4aS,5aR,12aR)-7-(4-tert-butylphenyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(furan-2-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4-methoxyphenyl) N-[(6aR,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]carbamate;(4-methylphenyl) N-[(6aR,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]carbamate
PubChem CID158465769
Molecular FormulaC144H143N15O43S
Molecular Weight2803.86 g/mol
Exact Mass2801.92
IUPAC Name(4S,4aS,5aR,12aR)-7-(4-tert-butylphenyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(furan-2-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4-methoxyphenyl) N-[(6aR,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]carbamate;(4-methylphenyl) N-[(6aR,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]carbamate
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5ccc(C(C)(C)C)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)ccc(-c5ccco5)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(Nc5nc(-c6cccc([N+](=O)[O-])c6)cs5)c4C[C@H]3C[C@@H]12.COc1ccc(OC(=O)Nc2ccc(O)c3c2C[C@H]2C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)cc1.Cc1ccc(OC(=O)Nc2ccc(O)c3c2C[C@H]2C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)cc1
InChIInChI=1S/C31H34N2O7.C30H27N5O9S.C29H29N3O10.C29H29N3O9.C25H24N2O8/c1-30(2,3)16-8-6-14(7-9-16)17-10-11-20(34)22-18(17)12-15-13-19-24(33(4)5)26(36)23(29(32)39)28(38)31(19,40)27(37)21(15)25(22)35;1-34(2)23-16-10-13-9-15-17(32-29-33-18(11-45-29)12-4-3-5-14(8-12)35(43)44)6-7-19(36)21(15)24(37)20(13)26(39)30(16,42)27(40)22(25(23)38)28(31)41;1-32(2)22-16-11-12-10-15-17(31-28(39)42-14-6-4-13(41-3)5-7-14)8-9-18(33)20(15)23(34)19(12)25(36)29(16,40)26(37)21(24(22)35)27(30)38;1-12-4-6-14(7-5-12)41-28(39)31-17-8-9-18(33)20-15(17)10-13-11-16-22(32(2)3)24(35)21(27(30)38)26(37)29(16,40)25(36)19(13)23(20)34;1-27(2)19-13-9-10-8-12-11(15-4-3-7-35-15)5-6-14(28)17(12)20(29)16(10)22(31)25(13,34)23(32)18(21(19)30)24(26)33/h6-11,15,19,24,34-35,38,40H,12-13H2,1-5H3,(H2,32,39);3-8,11,13,16,23,36-37,40,42H,9-10H2,1-2H3,(H2,31,41)(H,32,33);4-9,12,16,22,33-34,37,40H,10-11H2,1-3H3,(H2,30,38)(H,31,39);4-9,13,16,22,33-34,37,40H,10-11H2,1-3H3,(H2,30,38)(H,31,39);3-7,10,13,19,28-29,32,34H,8-9H2,1-2H3,(H2,26,33)/t15-,19-,24-,31-;13-,16-,23-,30-;12-,16-,22-,29-;13-,16-,22-,29-;10-,13-,19-,25-/m00000/s1
InChIKeyTWFBJFRWCPXWHU-PPZHZGLUSA-N
XLogP10.36
TPSA974.04 Ų
H-Bond Donors28
H-Bond Acceptors51
Rotatable Bonds21
Heavy Atoms203
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002803.86
LogP ≤ 510.36
H-Bond Donors ≤ 528
H-Bond Acceptors ≤ 1051

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4S,4aS,5aR,12aR)-7-(4-tert-butylphenyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(furan-2-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4-methoxyphenyl) N-[(6aR,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]carbamate;(4-methylphenyl) N-[(6aR,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]carbamate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-7-(4-tert-butylphenyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(furan-2-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4-methoxyphenyl) N-[(6aR,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]carbamate;(4-methylphenyl) N-[(6aR,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]carbamate?
The IUPAC name of (4S,4aS,5aR,12aR)-7-(4-tert-butylphenyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(furan-2-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4-methoxyphenyl) N-[(6aR,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]carbamate;(4-methylphenyl) N-[(6aR,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]carbamate (CID 158465769) is (4S,4aS,5aR,12aR)-7-(4-tert-butylphenyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(furan-2-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4-methoxyphenyl) N-[(6aR,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]carbamate;(4-methylphenyl) N-[(6aR,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]carbamate.
What is the SMILES notation for (4S,4aS,5aR,12aR)-7-(4-tert-butylphenyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(furan-2-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4-methoxyphenyl) N-[(6aR,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]carbamate;(4-methylphenyl) N-[(6aR,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]carbamate?
The canonical SMILES for (4S,4aS,5aR,12aR)-7-(4-tert-butylphenyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(furan-2-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4-methoxyphenyl) N-[(6aR,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]carbamate;(4-methylphenyl) N-[(6aR,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]carbamate is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5ccc(C(C)(C)C)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)ccc(-c5ccco5)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(Nc5nc(-c6cccc([N+](=O)[O-])c6)cs5)c4C[C@H]3C[C@@H]12.COc1ccc(OC(=O)Nc2ccc(O)c3c2C[C@H]2C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)cc1.Cc1ccc(OC(=O)Nc2ccc(O)c3c2C[C@H]2C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)cc1.
What is the InChIKey of (4S,4aS,5aR,12aR)-7-(4-tert-butylphenyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(furan-2-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4-methoxyphenyl) N-[(6aR,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]carbamate;(4-methylphenyl) N-[(6aR,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]carbamate?
The InChIKey is TWFBJFRWCPXWHU-PPZHZGLUSA-N. The full InChI is InChI=1S/C31H34N2O7.C30H27N5O9S.C29H29N3O10.C29H29N3O9.C25H24N2O8/c1-30(2,3)16-8-6-14(7-9-16)17-10-11-20(34)22-18(17)12-15-13-19-24(33(4)5)26(36)23(29(32)39)28(38)31(19,40)27(37)21(15)25(22)35;1-34(2)23-16-10-13-9-15-17(32-29-33-18(11-45-29)12-4-3-5-14(8-12)35(43)44)6-7-19(36)21(15)24(37)20(13)26(39)30(16,42)27(40)22(25(23)38)28(31)41;1-32(2)22-16-11-12-10-15-17(31-28(39)42-14-6-4-13(41-3)5-7-14)8-9-18(33)20(15)23(34)19(12)25(36)29(16,40)26(37)21(24(22)35)27(30)38;1-12-4-6-14(7-5-12)41-28(39)31-17-8-9-18(33)20-15(17)10-13-11-16-22(32(2)3)24(35)21(27(30)38)26(37)29(16,40)25(36)19(13)23(20)34;1-27(2)19-13-9-10-8-12-11(15-4-3-7-35-15)5-6-14(28)17(12)20(29)16(10)22(31)25(13,34)23(32)18(21(19)30)24(26)33/h6-11,15,19,24,34-35,38,40H,12-13H2,1-5H3,(H2,32,39);3-8,11,13,16,23,36-37,40,42H,9-10H2,1-2H3,(H2,31,41)(H,32,33);4-9,12,16,22,33-34,37,40H,10-11H2,1-3H3,(H2,30,38)(H,31,39);4-9,13,16,22,33-34,37,40H,10-11H2,1-3H3,(H2,30,38)(H,31,39);3-7,10,13,19,28-29,32,34H,8-9H2,1-2H3,(H2,26,33)/t15-,19-,24-,31-;13-,16-,23-,30-;12-,16-,22-,29-;13-,16-,22-,29-;10-,13-,19-,25-/m00000/s1.
What are the key properties of (4S,4aS,5aR,12aR)-7-(4-tert-butylphenyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(furan-2-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4-methoxyphenyl) N-[(6aR,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]carbamate;(4-methylphenyl) N-[(6aR,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]carbamate?
(4S,4aS,5aR,12aR)-7-(4-tert-butylphenyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(furan-2-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4-methoxyphenyl) N-[(6aR,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]carbamate;(4-methylphenyl) N-[(6aR,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]carbamate has a molecular weight of 2803.86 g/mol, XLogP of 10.36, 21 rotatable bonds, 28 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aR)-7-(4-tert-butylphenyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(furan-2-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4-methoxyphenyl) N-[(6aR,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]carbamate;(4-methylphenyl) N-[(6aR,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]carbamate is sourced from PubChem (CID 158465769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).