(4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[4-[(4-methoxybenzoyl)amino]phenyl]-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-methoxy-3-[(E)-methoxyiminomethyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(3-formyl-4-methoxyphenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methyl 2-[[3-[(6aR,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoyl]amino]-3-hydroxypropanoate;methyl 3-[(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]-5-[2-(1,2-oxazol-5-yl)-2-oxoethyl]benzoate

C160H156N14O49 — CID 172951632

IUPAC(4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[4-[(4-methoxybenzoyl)amino]phenyl]-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-methoxy-3-[(E)-methoxyiminomethyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(3-formyl-4-methoxyphenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methyl 2-[[3-[(6aR,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoyl]amino]-3-hydroxypropanoate;methyl 3-[(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]-5-[2-(1,2-oxazol-5-yl)-2-oxoethyl]benzoate
SMILESCO/N=C/c1cc(-c2ccc(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)ccc1OC.COC(=O)C(CO)NC(=O)c1cccc(-c2ccc(O)c3c2C[C@H]2C[C@H]4C(N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)c1.COC(=O)c1cc(CC(=O)c2ccno2)cc(-c2ccc(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)c1.COc1ccc(-c2ccc(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)cc1C=O.COc1ccc(C(=O)Nc2ccc(-c3ccc(O)c4c3C[C@H]3C[C@H]5C(N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]5(O)C(=O)C3=C4O)cc2)cc1
InChIInChI=1S/C35H33N3O9.C34H31N3O11.C32H33N3O11.C30H31N3O9.C29H28N2O9/c1-38(2)28-23-15-18-14-22-21(16-4-8-19(9-5-16)37-34(45)17-6-10-20(47-3)11-7-17)12-13-24(39)26(22)29(40)25(18)31(42)35(23,46)32(43)27(30(28)41)33(36)44;1-37(2)27-20-13-16-12-19-18(15-8-14(9-17(11-15)33(45)47-3)10-22(39)23-6-7-36-48-23)4-5-21(38)25(19)28(40)24(16)30(42)34(20,46)31(43)26(29(27)41)32(35)44;1-35(2)24-18-11-15-10-17-16(13-5-4-6-14(9-13)30(43)34-19(12-36)31(44)46-3)7-8-20(37)22(17)25(38)21(15)27(40)32(18,45)28(41)23(26(24)39)29(33)42;1-33(2)24-18-11-14-10-17-16(13-5-8-20(41-3)15(9-13)12-32-42-4)6-7-19(34)22(17)25(35)21(14)27(37)30(18,40)28(38)23(26(24)36)29(31)39;1-31(2)23-17-10-13-9-16-15(12-4-7-19(40-3)14(8-12)11-32)5-6-18(33)21(16)24(34)20(13)26(36)29(17,39)27(37)22(25(23)35)28(30)38/h4-13,18,23,28,39-40,43,46H,14-15H2,1-3H3,(H2,36,44)(H,37,45);4-9,11,16,20,27,38,40,43,46H,10,12-13H2,1-3H3,(H2,35,44);4-9,15,18-19,24,36-38,41,45H,10-12H2,1-3H3,(H2,33,42)(H,34,43);5-9,12,14,18,24,34-35,38,40H,10-11H2,1-4H3,(H2,31,39);4-8,11,13,17,23,33-34,37,39H,9-10H2,1-3H3,(H2,30,38)/b;;;32-12+;/t18-,23-,28?,35-;16-,20-,27-,34-;15-,18-,19?,24?,32-;14-,18-,24-,30-;13-,17-,23-,29-/m00000/s1
InChIKeyQTFJEHRFHCFROG-CETGCSDWSA-N
MW3059.06 g/mol
LogP7.69
Rot. Bonds31

About (4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[4-[(4-methoxybenzoyl)amino]phenyl]-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-methoxy-3-[(E)-methoxyiminomethyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(3-formyl-4-methoxyphenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methyl 2-[[3-[(6aR,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoyl]amino]-3-hydroxypropanoate;methyl 3-[(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]-5-[2-(1,2-oxazol-5-yl)-2-oxoethyl]benzoate

(4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[4-[(4-methoxybenzoyl)amino]phenyl]-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-methoxy-3-[(E)-methoxyiminomethyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(3-formyl-4-methoxyphenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methyl 2-[[3-[(6aR,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoyl]amino]-3-hydroxypropanoate;methyl 3-[(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]-5-[2-(1,2-oxazol-5-yl)-2-oxoethyl]benzoate (PubChem CID 172951632) has the molecular formula C160H156N14O49 and a molecular weight of 3059.06 g/mol. Its IUPAC name is (4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[4-[(4-methoxybenzoyl)amino]phenyl]-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-methoxy-3-[(E)-methoxyiminomethyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(3-formyl-4-methoxyphenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methyl 2-[[3-[(6aR,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoyl]amino]-3-hydroxypropanoate;methyl 3-[(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]-5-[2-(1,2-oxazol-5-yl)-2-oxoethyl]benzoate.

Molecular Properties

Compound Name(4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[4-[(4-methoxybenzoyl)amino]phenyl]-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-methoxy-3-[(E)-methoxyiminomethyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(3-formyl-4-methoxyphenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methyl 2-[[3-[(6aR,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoyl]amino]-3-hydroxypropanoate;methyl 3-[(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]-5-[2-(1,2-oxazol-5-yl)-2-oxoethyl]benzoate
PubChem CID172951632
Molecular FormulaC160H156N14O49
Molecular Weight3059.06 g/mol
Exact Mass3057.01
IUPAC Name(4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[4-[(4-methoxybenzoyl)amino]phenyl]-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-methoxy-3-[(E)-methoxyiminomethyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(3-formyl-4-methoxyphenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methyl 2-[[3-[(6aR,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoyl]amino]-3-hydroxypropanoate;methyl 3-[(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]-5-[2-(1,2-oxazol-5-yl)-2-oxoethyl]benzoate
SMILESCO/N=C/c1cc(-c2ccc(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)ccc1OC.COC(=O)C(CO)NC(=O)c1cccc(-c2ccc(O)c3c2C[C@H]2C[C@H]4C(N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)c1.COC(=O)c1cc(CC(=O)c2ccno2)cc(-c2ccc(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)c1.COc1ccc(-c2ccc(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)cc1C=O.COc1ccc(C(=O)Nc2ccc(-c3ccc(O)c4c3C[C@H]3C[C@H]5C(N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]5(O)C(=O)C3=C4O)cc2)cc1
InChIInChI=1S/C35H33N3O9.C34H31N3O11.C32H33N3O11.C30H31N3O9.C29H28N2O9/c1-38(2)28-23-15-18-14-22-21(16-4-8-19(9-5-16)37-34(45)17-6-10-20(47-3)11-7-17)12-13-24(39)26(22)29(40)25(18)31(42)35(23,46)32(43)27(30(28)41)33(36)44;1-37(2)27-20-13-16-12-19-18(15-8-14(9-17(11-15)33(45)47-3)10-22(39)23-6-7-36-48-23)4-5-21(38)25(19)28(40)24(16)30(42)34(20,46)31(43)26(29(27)41)32(35)44;1-35(2)24-18-11-15-10-17-16(13-5-4-6-14(9-13)30(43)34-19(12-36)31(44)46-3)7-8-20(37)22(17)25(38)21(15)27(40)32(18,45)28(41)23(26(24)39)29(33)42;1-33(2)24-18-11-14-10-17-16(13-5-8-20(41-3)15(9-13)12-32-42-4)6-7-19(34)22(17)25(35)21(14)27(37)30(18,40)28(38)23(26(24)36)29(31)39;1-31(2)23-17-10-13-9-16-15(12-4-7-19(40-3)14(8-12)11-32)5-6-18(33)21(16)24(34)20(13)26(36)29(17,39)27(37)22(25(23)35)28(30)38/h4-13,18,23,28,39-40,43,46H,14-15H2,1-3H3,(H2,36,44)(H,37,45);4-9,11,16,20,27,38,40,43,46H,10,12-13H2,1-3H3,(H2,35,44);4-9,15,18-19,24,36-38,41,45H,10-12H2,1-3H3,(H2,33,42)(H,34,43);5-9,12,14,18,24,34-35,38,40H,10-11H2,1-4H3,(H2,31,39);4-8,11,13,17,23,33-34,37,39H,9-10H2,1-3H3,(H2,30,38)/b;;;32-12+;/t18-,23-,28?,35-;16-,20-,27-,34-;15-,18-,19?,24?,32-;14-,18-,24-,30-;13-,17-,23-,29-/m00000/s1
InChIKeyQTFJEHRFHCFROG-CETGCSDWSA-N
XLogP7.69
TPSA1047.43 Ų
H-Bond Donors28
H-Bond Acceptors56
Rotatable Bonds31
Heavy Atoms223
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003059.06
LogP ≤ 57.69
H-Bond Donors ≤ 528
H-Bond Acceptors ≤ 1056

Analyze (4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[4-[(4-methoxybenzoyl)amino]phenyl]-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-methoxy-3-[(E)-methoxyiminomethyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(3-formyl-4-methoxyphenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methyl 2-[[3-[(6aR,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoyl]amino]-3-hydroxypropanoate;methyl 3-[(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]-5-[2-(1,2-oxazol-5-yl)-2-oxoethyl]benzoate with MolForge

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Related Compounds

methyl 3-[(6aR,10S,10aR,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-5-[2-(1,2-oxazol-5-yl)-2-oxoethyl]benzoate
CID 157493395
4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[4-[[2-(1,2-oxazol-5-yl)-2-oxoethyl]amino]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54719129
(4S,4aS,5aR,12aR)-7-[4-(anilinomethyl)phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;N-[4-[(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]phenyl]furan-2-carboxamide;(4aS,5aR,12aR)-7-[4-[(2-cyanoethylamino)methyl]phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[3-[2-(1,2-oxazol-5-yl)-2-oxoethyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 158589823
(4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[4-[[(4-methoxyphenyl)methylamino]methyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58632660
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[3-(2-methoxyethylcarbamoyl)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54749635
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[3-[(dimethylamino)methyl]-4-methoxyphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 59518807
methyl 3-amino-5-[8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoate
CID 54692101
(4aS,5aR,12aR)-4-(dimethylamino)-7-[3-[3-(dimethylamino)propylcarbamoyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 118580052
N-[3-[8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]phenyl]-1H-pyrazole-5-carboxamide
CID 118507261
methyl 3-(8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl)-5-(1,2-oxazole-5-carbonylamino)benzoate
CID 54723049
methyl 3-[(6aR,10aS,11aR)-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-5-(1,2-oxazole-5-carbonylamino)benzoate
CID 58647554
(4R,4aS,5aS,12aR)-7-[4-(cyclopropanecarbonylamino)phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137476258

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[4-[(4-methoxybenzoyl)amino]phenyl]-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-methoxy-3-[(E)-methoxyiminomethyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(3-formyl-4-methoxyphenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methyl 2-[[3-[(6aR,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoyl]amino]-3-hydroxypropanoate;methyl 3-[(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]-5-[2-(1,2-oxazol-5-yl)-2-oxoethyl]benzoate?
The IUPAC name of (4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[4-[(4-methoxybenzoyl)amino]phenyl]-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-methoxy-3-[(E)-methoxyiminomethyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(3-formyl-4-methoxyphenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methyl 2-[[3-[(6aR,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoyl]amino]-3-hydroxypropanoate;methyl 3-[(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]-5-[2-(1,2-oxazol-5-yl)-2-oxoethyl]benzoate (CID 172951632) is (4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[4-[(4-methoxybenzoyl)amino]phenyl]-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-methoxy-3-[(E)-methoxyiminomethyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(3-formyl-4-methoxyphenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methyl 2-[[3-[(6aR,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoyl]amino]-3-hydroxypropanoate;methyl 3-[(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]-5-[2-(1,2-oxazol-5-yl)-2-oxoethyl]benzoate.
What is the SMILES notation for (4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[4-[(4-methoxybenzoyl)amino]phenyl]-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-methoxy-3-[(E)-methoxyiminomethyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(3-formyl-4-methoxyphenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methyl 2-[[3-[(6aR,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoyl]amino]-3-hydroxypropanoate;methyl 3-[(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]-5-[2-(1,2-oxazol-5-yl)-2-oxoethyl]benzoate?
The canonical SMILES for (4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[4-[(4-methoxybenzoyl)amino]phenyl]-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-methoxy-3-[(E)-methoxyiminomethyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(3-formyl-4-methoxyphenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methyl 2-[[3-[(6aR,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoyl]amino]-3-hydroxypropanoate;methyl 3-[(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]-5-[2-(1,2-oxazol-5-yl)-2-oxoethyl]benzoate is CO/N=C/c1cc(-c2ccc(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)ccc1OC.COC(=O)C(CO)NC(=O)c1cccc(-c2ccc(O)c3c2C[C@H]2C[C@H]4C(N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)c1.COC(=O)c1cc(CC(=O)c2ccno2)cc(-c2ccc(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)c1.COc1ccc(-c2ccc(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)cc1C=O.COc1ccc(C(=O)Nc2ccc(-c3ccc(O)c4c3C[C@H]3C[C@H]5C(N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]5(O)C(=O)C3=C4O)cc2)cc1.
What is the InChIKey of (4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[4-[(4-methoxybenzoyl)amino]phenyl]-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-methoxy-3-[(E)-methoxyiminomethyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(3-formyl-4-methoxyphenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methyl 2-[[3-[(6aR,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoyl]amino]-3-hydroxypropanoate;methyl 3-[(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]-5-[2-(1,2-oxazol-5-yl)-2-oxoethyl]benzoate?
The InChIKey is QTFJEHRFHCFROG-CETGCSDWSA-N. The full InChI is InChI=1S/C35H33N3O9.C34H31N3O11.C32H33N3O11.C30H31N3O9.C29H28N2O9/c1-38(2)28-23-15-18-14-22-21(16-4-8-19(9-5-16)37-34(45)17-6-10-20(47-3)11-7-17)12-13-24(39)26(22)29(40)25(18)31(42)35(23,46)32(43)27(30(28)41)33(36)44;1-37(2)27-20-13-16-12-19-18(15-8-14(9-17(11-15)33(45)47-3)10-22(39)23-6-7-36-48-23)4-5-21(38)25(19)28(40)24(16)30(42)34(20,46)31(43)26(29(27)41)32(35)44;1-35(2)24-18-11-15-10-17-16(13-5-4-6-14(9-13)30(43)34-19(12-36)31(44)46-3)7-8-20(37)22(17)25(38)21(15)27(40)32(18,45)28(41)23(26(24)39)29(33)42;1-33(2)24-18-11-14-10-17-16(13-5-8-20(41-3)15(9-13)12-32-42-4)6-7-19(34)22(17)25(35)21(14)27(37)30(18,40)28(38)23(26(24)36)29(31)39;1-31(2)23-17-10-13-9-16-15(12-4-7-19(40-3)14(8-12)11-32)5-6-18(33)21(16)24(34)20(13)26(36)29(17,39)27(37)22(25(23)35)28(30)38/h4-13,18,23,28,39-40,43,46H,14-15H2,1-3H3,(H2,36,44)(H,37,45);4-9,11,16,20,27,38,40,43,46H,10,12-13H2,1-3H3,(H2,35,44);4-9,15,18-19,24,36-38,41,45H,10-12H2,1-3H3,(H2,33,42)(H,34,43);5-9,12,14,18,24,34-35,38,40H,10-11H2,1-4H3,(H2,31,39);4-8,11,13,17,23,33-34,37,39H,9-10H2,1-3H3,(H2,30,38)/b;;;32-12+;/t18-,23-,28?,35-;16-,20-,27-,34-;15-,18-,19?,24?,32-;14-,18-,24-,30-;13-,17-,23-,29-/m00000/s1.
What are the key properties of (4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[4-[(4-methoxybenzoyl)amino]phenyl]-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-methoxy-3-[(E)-methoxyiminomethyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(3-formyl-4-methoxyphenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methyl 2-[[3-[(6aR,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoyl]amino]-3-hydroxypropanoate;methyl 3-[(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]-5-[2-(1,2-oxazol-5-yl)-2-oxoethyl]benzoate?
(4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[4-[(4-methoxybenzoyl)amino]phenyl]-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-methoxy-3-[(E)-methoxyiminomethyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(3-formyl-4-methoxyphenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methyl 2-[[3-[(6aR,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoyl]amino]-3-hydroxypropanoate;methyl 3-[(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]-5-[2-(1,2-oxazol-5-yl)-2-oxoethyl]benzoate has a molecular weight of 3059.06 g/mol, XLogP of 7.69, 31 rotatable bonds, 28 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[4-[(4-methoxybenzoyl)amino]phenyl]-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-methoxy-3-[(E)-methoxyiminomethyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(3-formyl-4-methoxyphenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methyl 2-[[3-[(6aR,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoyl]amino]-3-hydroxypropanoate;methyl 3-[(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]-5-[2-(1,2-oxazol-5-yl)-2-oxoethyl]benzoate is sourced from PubChem (CID 172951632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).