(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-pyrrolidin-1-ylacetyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-[(3,3,3-trifluoropropylamino)methyl]phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[4-methoxy-3-[[methyl(prop-2-enyl)amino]methyl]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-[3-[[methyl(prop-2-enyl)amino]methyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[4-[[2-(dimethylamino)acetyl]amino]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C154H169F3N16O38 — CID 157361511

IUPAC(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-pyrrolidin-1-ylacetyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-[(3,3,3-trifluoropropylamino)methyl]phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[4-methoxy-3-[[methyl(prop-2-enyl)amino]methyl]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-[3-[[methyl(prop-2-enyl)amino]methyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[4-[[2-(dimethylamino)acetyl]amino]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESC=CCN(C)Cc1cc(-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.C=CCN(C)Cc1cccc(-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.CN(C)CC(=O)Nc1ccc(-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)cc1.CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5ccc(CNCCC(F)(F)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)ccc(C(=O)CN5CCCC5)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C33H37N3O8.C32H35N3O7.C31H32F3N3O7.C31H34N4O8.C27H31N3O8/c1-6-11-36(4)15-18-12-16(7-10-23(18)44-5)19-8-9-22(37)25-20(19)13-17-14-21-27(35(2)3)29(39)26(32(34)42)31(41)33(21,43)30(40)24(17)28(25)38;1-5-11-35(4)15-16-7-6-8-17(12-16)19-9-10-22(36)24-20(19)13-18-14-21-26(34(2)3)28(38)25(31(33)41)30(40)32(21,42)29(39)23(18)27(24)37;1-37(2)24-19-12-16-11-18-17(15-5-3-14(4-6-15)13-36-10-9-30(32,33)34)7-8-20(38)22(18)25(39)21(16)27(41)31(19,44)28(42)23(26(24)40)29(35)43;1-34(2)13-21(37)33-16-7-5-14(6-8-16)17-9-10-20(36)23-18(17)11-15-12-19-25(35(3)4)27(39)24(30(32)42)29(41)31(19,43)28(40)22(15)26(23)38;1-29(2)21-15-10-12-9-14-13(17(32)11-30-7-3-4-8-30)5-6-16(31)19(14)22(33)18(12)24(35)27(15,38)25(36)20(23(21)34)26(28)37/h6-10,12,17,21,27,37-38,41,43H,1,11,13-15H2,2-5H3,(H2,34,42);5-10,12,18,21,26,36-37,40,42H,1,11,13-15H2,2-4H3,(H2,33,41);3-8,16,19,24,36,38-39,42,44H,9-13H2,1-2H3,(H2,35,43);5-10,15,19,25,36,38,41,43H,11-13H2,1-4H3,(H2,32,42)(H,33,37);5-6,12,15,21,31,33,36,38H,3-4,7-11H2,1-2H3,(H2,28,37)/t17-,21-,27-,33-;18-,21-,26-,32-;16-,19-,24-,31-;15-,19-,25-,31-;12-,15-,21-,27-/m00000/s1
InChIKeyZRWVMJRUDXYDGH-DQHJIVBHSA-N
MW2909.11 g/mol
LogP8.55
Rot. Bonds33

About (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-pyrrolidin-1-ylacetyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-[(3,3,3-trifluoropropylamino)methyl]phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[4-methoxy-3-[[methyl(prop-2-enyl)amino]methyl]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-[3-[[methyl(prop-2-enyl)amino]methyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[4-[[2-(dimethylamino)acetyl]amino]phenyl]-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-3,12-dioxo-7-(2-pyrrolidin-1-ylacetyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-[(3,3,3-trifluoropropylamino)methyl]phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[4-methoxy-3-[[methyl(prop-2-enyl)amino]methyl]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-[3-[[methyl(prop-2-enyl)amino]methyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[4-[[2-(dimethylamino)acetyl]amino]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 157361511) has the molecular formula C154H169F3N16O38 and a molecular weight of 2909.11 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-pyrrolidin-1-ylacetyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-[(3,3,3-trifluoropropylamino)methyl]phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[4-methoxy-3-[[methyl(prop-2-enyl)amino]methyl]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-[3-[[methyl(prop-2-enyl)amino]methyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[4-[[2-(dimethylamino)acetyl]amino]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-pyrrolidin-1-ylacetyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-[(3,3,3-trifluoropropylamino)methyl]phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[4-methoxy-3-[[methyl(prop-2-enyl)amino]methyl]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-[3-[[methyl(prop-2-enyl)amino]methyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[4-[[2-(dimethylamino)acetyl]amino]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID157361511
Molecular FormulaC154H169F3N16O38
Molecular Weight2909.11 g/mol
Exact Mass2907.17
IUPAC Name(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-pyrrolidin-1-ylacetyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-[(3,3,3-trifluoropropylamino)methyl]phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[4-methoxy-3-[[methyl(prop-2-enyl)amino]methyl]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-[3-[[methyl(prop-2-enyl)amino]methyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[4-[[2-(dimethylamino)acetyl]amino]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESC=CCN(C)Cc1cc(-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.C=CCN(C)Cc1cccc(-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.CN(C)CC(=O)Nc1ccc(-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)cc1.CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5ccc(CNCCC(F)(F)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)ccc(C(=O)CN5CCCC5)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C33H37N3O8.C32H35N3O7.C31H32F3N3O7.C31H34N4O8.C27H31N3O8/c1-6-11-36(4)15-18-12-16(7-10-23(18)44-5)19-8-9-22(37)25-20(19)13-17-14-21-27(35(2)3)29(39)26(32(34)42)31(41)33(21,43)30(40)24(17)28(25)38;1-5-11-35(4)15-16-7-6-8-17(12-16)19-9-10-22(36)24-20(19)13-18-14-21-26(34(2)3)28(38)25(31(33)41)30(40)32(21,42)29(39)23(18)27(24)37;1-37(2)24-19-12-16-11-18-17(15-5-3-14(4-6-15)13-36-10-9-30(32,33)34)7-8-20(38)22(18)25(39)21(16)27(41)31(19,44)28(42)23(26(24)40)29(35)43;1-34(2)13-21(37)33-16-7-5-14(6-8-16)17-9-10-20(36)23-18(17)11-15-12-19-25(35(3)4)27(39)24(30(32)42)29(41)31(19,43)28(40)22(15)26(23)38;1-29(2)21-15-10-12-9-14-13(17(32)11-30-7-3-4-8-30)5-6-16(31)19(14)22(33)18(12)24(35)27(15,38)25(36)20(23(21)34)26(28)37/h6-10,12,17,21,27,37-38,41,43H,1,11,13-15H2,2-5H3,(H2,34,42);5-10,12,18,21,26,36-37,40,42H,1,11,13-15H2,2-4H3,(H2,33,41);3-8,16,19,24,36,38-39,42,44H,9-13H2,1-2H3,(H2,35,43);5-10,15,19,25,36,38,41,43H,11-13H2,1-4H3,(H2,32,42)(H,33,37);5-6,12,15,21,31,33,36,38H,3-4,7-11H2,1-2H3,(H2,28,37)/t17-,21-,27-,33-;18-,21-,26-,32-;16-,19-,24-,31-;15-,19-,25-,31-;12-,15-,21-,27-/m00000/s1
InChIKeyZRWVMJRUDXYDGH-DQHJIVBHSA-N
XLogP8.55
TPSA887.34 Ų
H-Bond Donors27
H-Bond Acceptors48
Rotatable Bonds33
Heavy Atoms211
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002909.11
LogP ≤ 58.55
H-Bond Donors ≤ 527
H-Bond Acceptors ≤ 1048

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-pyrrolidin-1-ylacetyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-[(3,3,3-trifluoropropylamino)methyl]phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[4-methoxy-3-[[methyl(prop-2-enyl)amino]methyl]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-[3-[[methyl(prop-2-enyl)amino]methyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[4-[[2-(dimethylamino)acetyl]amino]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-pyrrolidin-1-ylacetyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-[(3,3,3-trifluoropropylamino)methyl]phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[4-methoxy-3-[[methyl(prop-2-enyl)amino]methyl]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-[3-[[methyl(prop-2-enyl)amino]methyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[4-[[2-(dimethylamino)acetyl]amino]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-pyrrolidin-1-ylacetyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-[(3,3,3-trifluoropropylamino)methyl]phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[4-methoxy-3-[[methyl(prop-2-enyl)amino]methyl]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-[3-[[methyl(prop-2-enyl)amino]methyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[4-[[2-(dimethylamino)acetyl]amino]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 157361511) is (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-pyrrolidin-1-ylacetyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-[(3,3,3-trifluoropropylamino)methyl]phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[4-methoxy-3-[[methyl(prop-2-enyl)amino]methyl]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-[3-[[methyl(prop-2-enyl)amino]methyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[4-[[2-(dimethylamino)acetyl]amino]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-pyrrolidin-1-ylacetyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-[(3,3,3-trifluoropropylamino)methyl]phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[4-methoxy-3-[[methyl(prop-2-enyl)amino]methyl]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-[3-[[methyl(prop-2-enyl)amino]methyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[4-[[2-(dimethylamino)acetyl]amino]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-pyrrolidin-1-ylacetyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-[(3,3,3-trifluoropropylamino)methyl]phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[4-methoxy-3-[[methyl(prop-2-enyl)amino]methyl]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-[3-[[methyl(prop-2-enyl)amino]methyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[4-[[2-(dimethylamino)acetyl]amino]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is C=CCN(C)Cc1cc(-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.C=CCN(C)Cc1cccc(-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.CN(C)CC(=O)Nc1ccc(-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)cc1.CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5ccc(CNCCC(F)(F)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)ccc(C(=O)CN5CCCC5)c4C[C@H]3C[C@@H]12.
What is the InChIKey of (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-pyrrolidin-1-ylacetyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-[(3,3,3-trifluoropropylamino)methyl]phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[4-methoxy-3-[[methyl(prop-2-enyl)amino]methyl]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-[3-[[methyl(prop-2-enyl)amino]methyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[4-[[2-(dimethylamino)acetyl]amino]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is ZRWVMJRUDXYDGH-DQHJIVBHSA-N. The full InChI is InChI=1S/C33H37N3O8.C32H35N3O7.C31H32F3N3O7.C31H34N4O8.C27H31N3O8/c1-6-11-36(4)15-18-12-16(7-10-23(18)44-5)19-8-9-22(37)25-20(19)13-17-14-21-27(35(2)3)29(39)26(32(34)42)31(41)33(21,43)30(40)24(17)28(25)38;1-5-11-35(4)15-16-7-6-8-17(12-16)19-9-10-22(36)24-20(19)13-18-14-21-26(34(2)3)28(38)25(31(33)41)30(40)32(21,42)29(39)23(18)27(24)37;1-37(2)24-19-12-16-11-18-17(15-5-3-14(4-6-15)13-36-10-9-30(32,33)34)7-8-20(38)22(18)25(39)21(16)27(41)31(19,44)28(42)23(26(24)40)29(35)43;1-34(2)13-21(37)33-16-7-5-14(6-8-16)17-9-10-20(36)23-18(17)11-15-12-19-25(35(3)4)27(39)24(30(32)42)29(41)31(19,43)28(40)22(15)26(23)38;1-29(2)21-15-10-12-9-14-13(17(32)11-30-7-3-4-8-30)5-6-16(31)19(14)22(33)18(12)24(35)27(15,38)25(36)20(23(21)34)26(28)37/h6-10,12,17,21,27,37-38,41,43H,1,11,13-15H2,2-5H3,(H2,34,42);5-10,12,18,21,26,36-37,40,42H,1,11,13-15H2,2-4H3,(H2,33,41);3-8,16,19,24,36,38-39,42,44H,9-13H2,1-2H3,(H2,35,43);5-10,15,19,25,36,38,41,43H,11-13H2,1-4H3,(H2,32,42)(H,33,37);5-6,12,15,21,31,33,36,38H,3-4,7-11H2,1-2H3,(H2,28,37)/t17-,21-,27-,33-;18-,21-,26-,32-;16-,19-,24-,31-;15-,19-,25-,31-;12-,15-,21-,27-/m00000/s1.
What are the key properties of (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-pyrrolidin-1-ylacetyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-[(3,3,3-trifluoropropylamino)methyl]phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[4-methoxy-3-[[methyl(prop-2-enyl)amino]methyl]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-[3-[[methyl(prop-2-enyl)amino]methyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[4-[[2-(dimethylamino)acetyl]amino]phenyl]-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-3,12-dioxo-7-(2-pyrrolidin-1-ylacetyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-[(3,3,3-trifluoropropylamino)methyl]phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[4-methoxy-3-[[methyl(prop-2-enyl)amino]methyl]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-[3-[[methyl(prop-2-enyl)amino]methyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[4-[[2-(dimethylamino)acetyl]amino]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 2909.11 g/mol, XLogP of 8.55, 33 rotatable bonds, 27 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-pyrrolidin-1-ylacetyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-[(3,3,3-trifluoropropylamino)methyl]phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[4-methoxy-3-[[methyl(prop-2-enyl)amino]methyl]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-[3-[[methyl(prop-2-enyl)amino]methyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[4-[[2-(dimethylamino)acetyl]amino]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 157361511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).