1-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxyethyl 2,2-dimethylpropanoate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl benzoate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl cyclohexanecarboxylate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 3,3-dimethylbutanoate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl dodecanoate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 4-methoxybenzoate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 3-phenylpropanoate

C272H364N28O78 — CID 159037081

IUPAC1-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxyethyl 2,2-dimethylpropanoate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl benzoate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl cyclohexanecarboxylate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 3,3-dimethylbutanoate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl dodecanoate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 4-methoxybenzoate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 3-phenylpropanoate
SMILESCC(OC(=O)N(Cc1cc(N(C)C)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)CC(C)(C)C)OC(=O)C(C)(C)C.CCCCCCCCCCCC(=O)OCOC(=O)N(Cc1cc(N(C)C)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)CC(C)(C)C.CN(C)c1cc(CN(CC(C)(C)C)C(=O)OCOC(=O)C2CCCCC2)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(CN(CC(C)(C)C)C(=O)OCOC(=O)CC(C)(C)C)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(CN(CC(C)(C)C)C(=O)OCOC(=O)CCc2ccccc2)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(CN(CC(C)(C)C)C(=O)OCOC(=O)c2ccccc2)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.COc1ccc(C(=O)OCOC(=O)N(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)CC(C)(C)C)cc1
InChIInChI=1S/C43H64N4O11.C40H50N4O11.C39H48N4O12.C38H52N4O11.C38H46N4O11.2C37H52N4O11/c1-9-10-11-12-13-14-15-16-17-18-30(48)57-24-58-41(55)47(23-42(2,3)4)22-26-21-29(45(5)6)27-19-25-20-28-34(46(7)8)37(51)33(40(44)54)39(53)43(28,56)38(52)31(25)36(50)32(27)35(26)49;1-39(2,3)19-44(38(52)55-20-54-27(45)14-13-21-11-9-8-10-12-21)18-23-17-26(42(4)5)24-15-22-16-25-31(43(6)7)34(48)30(37(41)51)36(50)40(25,53)35(49)28(22)33(47)29(24)32(23)46;1-38(2,3)17-43(37(51)55-18-54-36(50)19-9-11-22(53-8)12-10-19)16-21-15-25(41(4)5)23-13-20-14-24-29(42(6)7)32(46)28(35(40)49)34(48)39(24,52)33(47)26(20)31(45)27(23)30(21)44;2*1-37(2,3)17-42(36(50)53-18-52-35(49)19-11-9-8-10-12-19)16-21-15-24(40(4)5)22-13-20-14-23-28(41(6)7)31(45)27(34(39)48)33(47)38(23,51)32(46)25(20)30(44)26(22)29(21)43;1-35(2,3)14-23(42)51-17-52-34(49)41(16-36(4,5)6)15-19-13-22(39(7)8)20-11-18-12-21-27(40(9)10)30(45)26(33(38)48)32(47)37(21,50)31(46)24(18)29(44)25(20)28(19)43;1-17(51-33(48)36(5,6)7)52-34(49)41(16-35(2,3)4)15-19-14-22(39(8)9)20-12-18-13-21-26(40(10)11)29(44)25(32(38)47)31(46)37(21,50)30(45)23(18)28(43)24(20)27(19)42/h21,25,28,34,49-50,53,56H,9-20,22-24H2,1-8H3,(H2,44,54);8-12,17,22,25,31,46-47,50,53H,13-16,18-20H2,1-7H3,(H2,41,51);9-12,15,20,24,29,44-45,48,52H,13-14,16-18H2,1-8H3,(H2,40,49);15,19-20,23,28,43-44,47,51H,8-14,16-18H2,1-7H3,(H2,39,48);8-12,15,20,23,28,43-44,47,51H,13-14,16-18H2,1-7H3,(H2,39,48);13,18,21,27,43-44,47,50H,11-12,14-17H2,1-10H3,(H2,38,48);14,17-18,21,26,42-43,46,50H,12-13,15-16H2,1-11H3,(H2,38,47)/t25-,28-,34-,43-;22-,25-,31-,40-;20-,24-,29-,39-;2*20-,23-,28-,38-;18-,21-,27-,37-;17?,18-,21-,26-,37-/m0000000/s1
InChIKeyOSHUSVOMTYZELT-GZCUIKSBSA-N
MW5274.02 g/mol
LogP23.25
Rot. Bonds74

About 1-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxyethyl 2,2-dimethylpropanoate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl benzoate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl cyclohexanecarboxylate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 3,3-dimethylbutanoate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl dodecanoate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 4-methoxybenzoate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 3-phenylpropanoate

1-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxyethyl 2,2-dimethylpropanoate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl benzoate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl cyclohexanecarboxylate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 3,3-dimethylbutanoate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl dodecanoate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 4-methoxybenzoate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 3-phenylpropanoate (PubChem CID 159037081) has the molecular formula C272H364N28O78 and a molecular weight of 5274.02 g/mol. Its IUPAC name is 1-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxyethyl 2,2-dimethylpropanoate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl benzoate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl cyclohexanecarboxylate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 3,3-dimethylbutanoate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl dodecanoate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 4-methoxybenzoate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 3-phenylpropanoate.

Molecular Properties

Compound Name1-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxyethyl 2,2-dimethylpropanoate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl benzoate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl cyclohexanecarboxylate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 3,3-dimethylbutanoate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl dodecanoate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 4-methoxybenzoate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 3-phenylpropanoate
PubChem CID159037081
Molecular FormulaC272H364N28O78
Molecular Weight5274.02 g/mol
Exact Mass5270.54
IUPAC Name1-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxyethyl 2,2-dimethylpropanoate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl benzoate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl cyclohexanecarboxylate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 3,3-dimethylbutanoate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl dodecanoate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 4-methoxybenzoate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 3-phenylpropanoate
SMILESCC(OC(=O)N(Cc1cc(N(C)C)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)CC(C)(C)C)OC(=O)C(C)(C)C.CCCCCCCCCCCC(=O)OCOC(=O)N(Cc1cc(N(C)C)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)CC(C)(C)C.CN(C)c1cc(CN(CC(C)(C)C)C(=O)OCOC(=O)C2CCCCC2)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(CN(CC(C)(C)C)C(=O)OCOC(=O)CC(C)(C)C)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(CN(CC(C)(C)C)C(=O)OCOC(=O)CCc2ccccc2)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(CN(CC(C)(C)C)C(=O)OCOC(=O)c2ccccc2)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.COc1ccc(C(=O)OCOC(=O)N(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)CC(C)(C)C)cc1
InChIInChI=1S/C43H64N4O11.C40H50N4O11.C39H48N4O12.C38H52N4O11.C38H46N4O11.2C37H52N4O11/c1-9-10-11-12-13-14-15-16-17-18-30(48)57-24-58-41(55)47(23-42(2,3)4)22-26-21-29(45(5)6)27-19-25-20-28-34(46(7)8)37(51)33(40(44)54)39(53)43(28,56)38(52)31(25)36(50)32(27)35(26)49;1-39(2,3)19-44(38(52)55-20-54-27(45)14-13-21-11-9-8-10-12-21)18-23-17-26(42(4)5)24-15-22-16-25-31(43(6)7)34(48)30(37(41)51)36(50)40(25,53)35(49)28(22)33(47)29(24)32(23)46;1-38(2,3)17-43(37(51)55-18-54-36(50)19-9-11-22(53-8)12-10-19)16-21-15-25(41(4)5)23-13-20-14-24-29(42(6)7)32(46)28(35(40)49)34(48)39(24,52)33(47)26(20)31(45)27(23)30(21)44;2*1-37(2,3)17-42(36(50)53-18-52-35(49)19-11-9-8-10-12-19)16-21-15-24(40(4)5)22-13-20-14-23-28(41(6)7)31(45)27(34(39)48)33(47)38(23,51)32(46)25(20)30(44)26(22)29(21)43;1-35(2,3)14-23(42)51-17-52-34(49)41(16-36(4,5)6)15-19-13-22(39(7)8)20-11-18-12-21-27(40(9)10)30(45)26(33(38)48)32(47)37(21,50)31(46)24(18)29(44)25(20)28(19)43;1-17(51-33(48)36(5,6)7)52-34(49)41(16-35(2,3)4)15-19-14-22(39(8)9)20-12-18-13-21-26(40(10)11)29(44)25(32(38)47)31(46)37(21,50)30(45)23(18)28(43)24(20)27(19)42/h21,25,28,34,49-50,53,56H,9-20,22-24H2,1-8H3,(H2,44,54);8-12,17,22,25,31,46-47,50,53H,13-16,18-20H2,1-7H3,(H2,41,51);9-12,15,20,24,29,44-45,48,52H,13-14,16-18H2,1-8H3,(H2,40,49);15,19-20,23,28,43-44,47,51H,8-14,16-18H2,1-7H3,(H2,39,48);8-12,15,20,23,28,43-44,47,51H,13-14,16-18H2,1-7H3,(H2,39,48);13,18,21,27,43-44,47,50H,11-12,14-17H2,1-10H3,(H2,38,48);14,17-18,21,26,42-43,46,50H,12-13,15-16H2,1-11H3,(H2,38,47)/t25-,28-,34-,43-;22-,25-,31-,40-;20-,24-,29-,39-;2*20-,23-,28-,38-;18-,21-,27-,37-;17?,18-,21-,26-,37-/m0000000/s1
InChIKeyOSHUSVOMTYZELT-GZCUIKSBSA-N
XLogP23.25
TPSA1552.52 Ų
H-Bond Donors35
H-Bond Acceptors92
Rotatable Bonds74
Heavy Atoms378
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005274.02
LogP ≤ 523.25
H-Bond Donors ≤ 535
H-Bond Acceptors ≤ 1092

Analyze 1-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxyethyl 2,2-dimethylpropanoate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl benzoate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl cyclohexanecarboxylate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 3,3-dimethylbutanoate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl dodecanoate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 4-methoxybenzoate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 3-phenylpropanoate with MolForge

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Related Compounds

[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 2,2-dimethylpropanoate
CID 54687899
[hydroxy-(4-methoxyphenyl)methoxy]methyl N-[[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]-N-(2,2-dimethylpropyl)carbamate
CID 54707188
[[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 2-methoxyacetate
CID 54707191
[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl dodecanoate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]-N-(2,2-dimethylpropyl)carbamate
CID 162135198
(4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(4-phenylbutyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;bis((4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(4-methylpentyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide);(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-(4,4-dimethylpentyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-(4,4-dimethylpentyl)-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)-9-[(dipentylamino)methyl]-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)-9-hexyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-9-[(dibutylamino)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 162104082
[[2-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-2-oxoethyl]-butylcarbamoyl]oxymethyl cyclohexanecarboxylate
CID 54710908
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-pentyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54708808
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[methoxy(methyl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54741513
4,7-bis(dimethylamino)-9-(4,4-dimethyl-3-oxopentyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 158960114
(4-fluorophenyl) 3-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]propanoate
CID 58461489
(4-methylphenyl) 3-[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]propanoate
CID 76793465
9-(3-cyclohexylpropyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 76793400

Frequently Asked Questions

What is the IUPAC name of 1-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxyethyl 2,2-dimethylpropanoate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl benzoate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl cyclohexanecarboxylate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 3,3-dimethylbutanoate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl dodecanoate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 4-methoxybenzoate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 3-phenylpropanoate?
The IUPAC name of 1-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxyethyl 2,2-dimethylpropanoate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl benzoate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl cyclohexanecarboxylate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 3,3-dimethylbutanoate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl dodecanoate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 4-methoxybenzoate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 3-phenylpropanoate (CID 159037081) is 1-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxyethyl 2,2-dimethylpropanoate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl benzoate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl cyclohexanecarboxylate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 3,3-dimethylbutanoate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl dodecanoate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 4-methoxybenzoate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 3-phenylpropanoate.
What is the SMILES notation for 1-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxyethyl 2,2-dimethylpropanoate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl benzoate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl cyclohexanecarboxylate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 3,3-dimethylbutanoate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl dodecanoate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 4-methoxybenzoate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 3-phenylpropanoate?
The canonical SMILES for 1-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxyethyl 2,2-dimethylpropanoate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl benzoate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl cyclohexanecarboxylate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 3,3-dimethylbutanoate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl dodecanoate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 4-methoxybenzoate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 3-phenylpropanoate is CC(OC(=O)N(Cc1cc(N(C)C)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)CC(C)(C)C)OC(=O)C(C)(C)C.CCCCCCCCCCCC(=O)OCOC(=O)N(Cc1cc(N(C)C)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)CC(C)(C)C.CN(C)c1cc(CN(CC(C)(C)C)C(=O)OCOC(=O)C2CCCCC2)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(CN(CC(C)(C)C)C(=O)OCOC(=O)CC(C)(C)C)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(CN(CC(C)(C)C)C(=O)OCOC(=O)CCc2ccccc2)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(CN(CC(C)(C)C)C(=O)OCOC(=O)c2ccccc2)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.COc1ccc(C(=O)OCOC(=O)N(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)CC(C)(C)C)cc1.
What is the InChIKey of 1-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxyethyl 2,2-dimethylpropanoate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl benzoate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl cyclohexanecarboxylate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 3,3-dimethylbutanoate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl dodecanoate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 4-methoxybenzoate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 3-phenylpropanoate?
The InChIKey is OSHUSVOMTYZELT-GZCUIKSBSA-N. The full InChI is InChI=1S/C43H64N4O11.C40H50N4O11.C39H48N4O12.C38H52N4O11.C38H46N4O11.2C37H52N4O11/c1-9-10-11-12-13-14-15-16-17-18-30(48)57-24-58-41(55)47(23-42(2,3)4)22-26-21-29(45(5)6)27-19-25-20-28-34(46(7)8)37(51)33(40(44)54)39(53)43(28,56)38(52)31(25)36(50)32(27)35(26)49;1-39(2,3)19-44(38(52)55-20-54-27(45)14-13-21-11-9-8-10-12-21)18-23-17-26(42(4)5)24-15-22-16-25-31(43(6)7)34(48)30(37(41)51)36(50)40(25,53)35(49)28(22)33(47)29(24)32(23)46;1-38(2,3)17-43(37(51)55-18-54-36(50)19-9-11-22(53-8)12-10-19)16-21-15-25(41(4)5)23-13-20-14-24-29(42(6)7)32(46)28(35(40)49)34(48)39(24,52)33(47)26(20)31(45)27(23)30(21)44;2*1-37(2,3)17-42(36(50)53-18-52-35(49)19-11-9-8-10-12-19)16-21-15-24(40(4)5)22-13-20-14-23-28(41(6)7)31(45)27(34(39)48)33(47)38(23,51)32(46)25(20)30(44)26(22)29(21)43;1-35(2,3)14-23(42)51-17-52-34(49)41(16-36(4,5)6)15-19-13-22(39(7)8)20-11-18-12-21-27(40(9)10)30(45)26(33(38)48)32(47)37(21,50)31(46)24(18)29(44)25(20)28(19)43;1-17(51-33(48)36(5,6)7)52-34(49)41(16-35(2,3)4)15-19-14-22(39(8)9)20-12-18-13-21-26(40(10)11)29(44)25(32(38)47)31(46)37(21,50)30(45)23(18)28(43)24(20)27(19)42/h21,25,28,34,49-50,53,56H,9-20,22-24H2,1-8H3,(H2,44,54);8-12,17,22,25,31,46-47,50,53H,13-16,18-20H2,1-7H3,(H2,41,51);9-12,15,20,24,29,44-45,48,52H,13-14,16-18H2,1-8H3,(H2,40,49);15,19-20,23,28,43-44,47,51H,8-14,16-18H2,1-7H3,(H2,39,48);8-12,15,20,23,28,43-44,47,51H,13-14,16-18H2,1-7H3,(H2,39,48);13,18,21,27,43-44,47,50H,11-12,14-17H2,1-10H3,(H2,38,48);14,17-18,21,26,42-43,46,50H,12-13,15-16H2,1-11H3,(H2,38,47)/t25-,28-,34-,43-;22-,25-,31-,40-;20-,24-,29-,39-;2*20-,23-,28-,38-;18-,21-,27-,37-;17?,18-,21-,26-,37-/m0000000/s1.
What are the key properties of 1-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxyethyl 2,2-dimethylpropanoate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl benzoate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl cyclohexanecarboxylate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 3,3-dimethylbutanoate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl dodecanoate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 4-methoxybenzoate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 3-phenylpropanoate?
1-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxyethyl 2,2-dimethylpropanoate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl benzoate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl cyclohexanecarboxylate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 3,3-dimethylbutanoate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl dodecanoate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 4-methoxybenzoate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 3-phenylpropanoate has a molecular weight of 5274.02 g/mol, XLogP of 23.25, 74 rotatable bonds, 35 hydrogen bond donors, and 92 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxyethyl 2,2-dimethylpropanoate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl benzoate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl cyclohexanecarboxylate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 3,3-dimethylbutanoate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl dodecanoate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 4-methoxybenzoate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 3-phenylpropanoate is sourced from PubChem (CID 159037081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).