(4S,4aS,5aR,12aR)-7-[3-(2-acetamidoethylcarbamoyl)phenyl]-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-3,12-dioxo-7-[3-(2-piperidin-1-ylethylcarbamoyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[3-[[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)-7-[3-[2-[di(propan-2-yl)amino]ethylcarbamoyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-7-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C164H183N19O41 — CID 160576022

IUPAC(4S,4aS,5aR,12aR)-7-[3-(2-acetamidoethylcarbamoyl)phenyl]-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-3,12-dioxo-7-[3-(2-piperidin-1-ylethylcarbamoyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[3-[[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)-7-[3-[2-[di(propan-2-yl)amino]ethylcarbamoyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-7-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCC(=O)NCCNC(=O)c1cccc(-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.CC(C)N(CCNC(=O)c1cccc(-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)C(C)C.CN(C)CC(=O)Nc1cccc(-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)CCNC(=O)c1cccc(-c2ccc(O)c3c2C[C@H]2C[C@H]4CC(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)c1.CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5cccc(C(=O)NCCN6CCCCC6)c5)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C36H44N4O8.C35H40N4O8.C32H34N4O9.C31H34N4O8.C30H31N3O8/c1-17(2)40(18(3)4)13-12-38-35(47)20-9-7-8-19(14-20)22-10-11-25(41)27-23(22)15-21-16-24-29(39(5)6)31(43)28(34(37)46)33(45)36(24,48)32(44)26(21)30(27)42;1-38(2)28-23-17-20-16-22-21(18-7-6-8-19(15-18)34(46)37-11-14-39-12-4-3-5-13-39)9-10-24(40)26(22)29(41)25(20)31(43)35(23,47)32(44)27(30(28)42)33(36)45;1-14(37)34-9-10-35-31(44)16-6-4-5-15(11-16)18-7-8-21(38)23-19(18)12-17-13-20-25(36(2)3)27(40)24(30(33)43)29(42)32(20,45)28(41)22(17)26(23)39;1-34(2)13-21(37)33-16-7-5-6-14(10-16)17-8-9-20(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;1-33(2)9-8-32-29(40)15-5-3-4-14(10-15)18-6-7-20(34)23-19(18)12-16-11-17-13-21(35)24(28(31)39)27(38)30(17,41)26(37)22(16)25(23)36/h7-11,14,17-18,21,24,29,41-42,45,48H,12-13,15-16H2,1-6H3,(H2,37,46)(H,38,47);6-10,15,20,23,28,40-41,44,47H,3-5,11-14,16-17H2,1-2H3,(H2,36,45)(H,37,46);4-8,11,17,20,25,38-39,42,45H,9-10,12-13H2,1-3H3,(H2,33,43)(H,34,37)(H,35,44);5-10,15,19,25,36,38,41,43H,11-13H2,1-4H3,(H2,32,42)(H,33,37);3-7,10,16-17,34,36,38,41H,8-9,11-13H2,1-2H3,(H2,31,39)(H,32,40)/t21-,24-,29-,36-;20-,23-,28-,35-;17-,20-,25-,32-;15-,19-,25-,31-;16-,17+,30+/m00001/s1
InChIKeyRWKQKIOWCJQJSI-LFJFBUQXSA-N
MW3076.36 g/mol
LogP7.34
Rot. Bonds35

About (4S,4aS,5aR,12aR)-7-[3-(2-acetamidoethylcarbamoyl)phenyl]-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-3,12-dioxo-7-[3-(2-piperidin-1-ylethylcarbamoyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[3-[[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)-7-[3-[2-[di(propan-2-yl)amino]ethylcarbamoyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-7-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-7-[3-(2-acetamidoethylcarbamoyl)phenyl]-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-3,12-dioxo-7-[3-(2-piperidin-1-ylethylcarbamoyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[3-[[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)-7-[3-[2-[di(propan-2-yl)amino]ethylcarbamoyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-7-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 160576022) has the molecular formula C164H183N19O41 and a molecular weight of 3076.36 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-7-[3-(2-acetamidoethylcarbamoyl)phenyl]-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-3,12-dioxo-7-[3-(2-piperidin-1-ylethylcarbamoyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[3-[[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)-7-[3-[2-[di(propan-2-yl)amino]ethylcarbamoyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-7-[3-[2-(dimethylamino)ethylcarbamoyl]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)-7-[3-(2-acetamidoethylcarbamoyl)phenyl]-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-3,12-dioxo-7-[3-(2-piperidin-1-ylethylcarbamoyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[3-[[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)-7-[3-[2-[di(propan-2-yl)amino]ethylcarbamoyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-7-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID160576022
Molecular FormulaC164H183N19O41
Molecular Weight3076.36 g/mol
Exact Mass3074.28
IUPAC Name(4S,4aS,5aR,12aR)-7-[3-(2-acetamidoethylcarbamoyl)phenyl]-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-3,12-dioxo-7-[3-(2-piperidin-1-ylethylcarbamoyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[3-[[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)-7-[3-[2-[di(propan-2-yl)amino]ethylcarbamoyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-7-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCC(=O)NCCNC(=O)c1cccc(-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.CC(C)N(CCNC(=O)c1cccc(-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)C(C)C.CN(C)CC(=O)Nc1cccc(-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)CCNC(=O)c1cccc(-c2ccc(O)c3c2C[C@H]2C[C@H]4CC(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)c1.CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5cccc(C(=O)NCCN6CCCCC6)c5)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C36H44N4O8.C35H40N4O8.C32H34N4O9.C31H34N4O8.C30H31N3O8/c1-17(2)40(18(3)4)13-12-38-35(47)20-9-7-8-19(14-20)22-10-11-25(41)27-23(22)15-21-16-24-29(39(5)6)31(43)28(34(37)46)33(45)36(24,48)32(44)26(21)30(27)42;1-38(2)28-23-17-20-16-22-21(18-7-6-8-19(15-18)34(46)37-11-14-39-12-4-3-5-13-39)9-10-24(40)26(22)29(41)25(20)31(43)35(23,47)32(44)27(30(28)42)33(36)45;1-14(37)34-9-10-35-31(44)16-6-4-5-15(11-16)18-7-8-21(38)23-19(18)12-17-13-20-25(36(2)3)27(40)24(30(33)43)29(42)32(20,45)28(41)22(17)26(23)39;1-34(2)13-21(37)33-16-7-5-6-14(10-16)17-8-9-20(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;1-33(2)9-8-32-29(40)15-5-3-4-14(10-15)18-6-7-20(34)23-19(18)12-16-11-17-13-21(35)24(28(31)39)27(38)30(17,41)26(37)22(16)25(23)36/h7-11,14,17-18,21,24,29,41-42,45,48H,12-13,15-16H2,1-6H3,(H2,37,46)(H,38,47);6-10,15,20,23,28,40-41,44,47H,3-5,11-14,16-17H2,1-2H3,(H2,36,45)(H,37,46);4-8,11,17,20,25,38-39,42,45H,9-10,12-13H2,1-3H3,(H2,33,43)(H,34,37)(H,35,44);5-10,15,19,25,36,38,41,43H,11-13H2,1-4H3,(H2,32,42)(H,33,37);3-7,10,16-17,34,36,38,41H,8-9,11-13H2,1-2H3,(H2,31,39)(H,32,40)/t21-,24-,29-,36-;20-,23-,28-,35-;17-,20-,25-,32-;15-,19-,25-,31-;16-,17+,30+/m00001/s1
InChIKeyRWKQKIOWCJQJSI-LFJFBUQXSA-N
XLogP7.34
TPSA991.27 Ų
H-Bond Donors31
H-Bond Acceptors49
Rotatable Bonds35
Heavy Atoms224
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003076.36
LogP ≤ 57.34
H-Bond Donors ≤ 531
H-Bond Acceptors ≤ 1049

Analyze (4S,4aS,5aR,12aR)-7-[3-(2-acetamidoethylcarbamoyl)phenyl]-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-3,12-dioxo-7-[3-(2-piperidin-1-ylethylcarbamoyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[3-[[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)-7-[3-[2-[di(propan-2-yl)amino]ethylcarbamoyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-7-[3-[2-(dimethylamino)ethylcarbamoyl]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)-7-[3-(2-acetamidoethylcarbamoyl)phenyl]-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-3,12-dioxo-7-[3-(2-piperidin-1-ylethylcarbamoyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[3-[[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)-7-[3-[2-[di(propan-2-yl)amino]ethylcarbamoyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-7-[3-[2-(dimethylamino)ethylcarbamoyl]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)-7-[3-(2-acetamidoethylcarbamoyl)phenyl]-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-3,12-dioxo-7-[3-(2-piperidin-1-ylethylcarbamoyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[3-[[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)-7-[3-[2-[di(propan-2-yl)amino]ethylcarbamoyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-7-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 160576022) is (4S,4aS,5aR,12aR)-7-[3-(2-acetamidoethylcarbamoyl)phenyl]-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-3,12-dioxo-7-[3-(2-piperidin-1-ylethylcarbamoyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[3-[[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)-7-[3-[2-[di(propan-2-yl)amino]ethylcarbamoyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-7-[3-[2-(dimethylamino)ethylcarbamoyl]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)-7-[3-(2-acetamidoethylcarbamoyl)phenyl]-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-3,12-dioxo-7-[3-(2-piperidin-1-ylethylcarbamoyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[3-[[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)-7-[3-[2-[di(propan-2-yl)amino]ethylcarbamoyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-7-[3-[2-(dimethylamino)ethylcarbamoyl]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)-7-[3-(2-acetamidoethylcarbamoyl)phenyl]-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-3,12-dioxo-7-[3-(2-piperidin-1-ylethylcarbamoyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[3-[[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)-7-[3-[2-[di(propan-2-yl)amino]ethylcarbamoyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-7-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CC(=O)NCCNC(=O)c1cccc(-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.CC(C)N(CCNC(=O)c1cccc(-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)C(C)C.CN(C)CC(=O)Nc1cccc(-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)CCNC(=O)c1cccc(-c2ccc(O)c3c2C[C@H]2C[C@H]4CC(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)c1.CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5cccc(C(=O)NCCN6CCCCC6)c5)c4C[C@H]3C[C@@H]12.
What is the InChIKey of (4S,4aS,5aR,12aR)-7-[3-(2-acetamidoethylcarbamoyl)phenyl]-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-3,12-dioxo-7-[3-(2-piperidin-1-ylethylcarbamoyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[3-[[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)-7-[3-[2-[di(propan-2-yl)amino]ethylcarbamoyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-7-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is RWKQKIOWCJQJSI-LFJFBUQXSA-N. The full InChI is InChI=1S/C36H44N4O8.C35H40N4O8.C32H34N4O9.C31H34N4O8.C30H31N3O8/c1-17(2)40(18(3)4)13-12-38-35(47)20-9-7-8-19(14-20)22-10-11-25(41)27-23(22)15-21-16-24-29(39(5)6)31(43)28(34(37)46)33(45)36(24,48)32(44)26(21)30(27)42;1-38(2)28-23-17-20-16-22-21(18-7-6-8-19(15-18)34(46)37-11-14-39-12-4-3-5-13-39)9-10-24(40)26(22)29(41)25(20)31(43)35(23,47)32(44)27(30(28)42)33(36)45;1-14(37)34-9-10-35-31(44)16-6-4-5-15(11-16)18-7-8-21(38)23-19(18)12-17-13-20-25(36(2)3)27(40)24(30(33)43)29(42)32(20,45)28(41)22(17)26(23)39;1-34(2)13-21(37)33-16-7-5-6-14(10-16)17-8-9-20(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;1-33(2)9-8-32-29(40)15-5-3-4-14(10-15)18-6-7-20(34)23-19(18)12-16-11-17-13-21(35)24(28(31)39)27(38)30(17,41)26(37)22(16)25(23)36/h7-11,14,17-18,21,24,29,41-42,45,48H,12-13,15-16H2,1-6H3,(H2,37,46)(H,38,47);6-10,15,20,23,28,40-41,44,47H,3-5,11-14,16-17H2,1-2H3,(H2,36,45)(H,37,46);4-8,11,17,20,25,38-39,42,45H,9-10,12-13H2,1-3H3,(H2,33,43)(H,34,37)(H,35,44);5-10,15,19,25,36,38,41,43H,11-13H2,1-4H3,(H2,32,42)(H,33,37);3-7,10,16-17,34,36,38,41H,8-9,11-13H2,1-2H3,(H2,31,39)(H,32,40)/t21-,24-,29-,36-;20-,23-,28-,35-;17-,20-,25-,32-;15-,19-,25-,31-;16-,17+,30+/m00001/s1.
What are the key properties of (4S,4aS,5aR,12aR)-7-[3-(2-acetamidoethylcarbamoyl)phenyl]-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-3,12-dioxo-7-[3-(2-piperidin-1-ylethylcarbamoyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[3-[[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)-7-[3-[2-[di(propan-2-yl)amino]ethylcarbamoyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-7-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,4aS,5aR,12aR)-7-[3-(2-acetamidoethylcarbamoyl)phenyl]-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-3,12-dioxo-7-[3-(2-piperidin-1-ylethylcarbamoyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[3-[[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)-7-[3-[2-[di(propan-2-yl)amino]ethylcarbamoyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-7-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 3076.36 g/mol, XLogP of 7.34, 35 rotatable bonds, 31 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aR)-7-[3-(2-acetamidoethylcarbamoyl)phenyl]-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-3,12-dioxo-7-[3-(2-piperidin-1-ylethylcarbamoyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[3-[[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)-7-[3-[2-[di(propan-2-yl)amino]ethylcarbamoyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-7-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 160576022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).