(1S,4aR,11aR,12R,12aR)-3-acetyl-1-(dimethylamino)-12-ethoxy-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione;[(4S,4aR,5R,5aR,12aR)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] acetate;(4S,4aR,5R,5aR,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aR,5R,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-5-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C90H97N7O33 — CID 157131623

About (1S,4aR,11aR,12R,12aR)-3-acetyl-1-(dimethylamino)-12-ethoxy-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione;[(4S,4aR,5R,5aR,12aR)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] acetate;(4S,4aR,5R,5aR,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aR,5R,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-5-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(1S,4aR,11aR,12R,12aR)-3-acetyl-1-(dimethylamino)-12-ethoxy-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione;[(4S,4aR,5R,5aR,12aR)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] acetate;(4S,4aR,5R,5aR,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aR,5R,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-5-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 157131623) has the molecular formula C90H97N7O33 and a molecular weight of 1804.78 g/mol. Its IUPAC name is (1S,4aR,11aR,12R,12aR)-3-acetyl-1-(dimethylamino)-12-ethoxy-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione;[(4S,4aR,5R,5aR,12aR)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] acetate;(4S,4aR,5R,5aR,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aR,5R,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-5-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (1S,4aR,11aR,12R,12aR)-3-acetyl-1-(dimethylamino)-12-ethoxy-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione;[(4S,4aR,5R,5aR,12aR)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] acetate;(4S,4aR,5R,5aR,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aR,5R,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-5-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 157131623
• Molecular Formula: C90H97N7O33
• Molecular Weight: 1804.78 g/mol
• Exact Mass: 1803.61
• IUPAC Name: (1S,4aR,11aR,12R,12aR)-3-acetyl-1-(dimethylamino)-12-ethoxy-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione;[(4S,4aR,5R,5aR,12aR)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] acetate;(4S,4aR,5R,5aR,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aR,5R,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-5-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CC(=O)O[C@H]1[C@H]2[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C2=C(O)c3c(O)cccc3C[C@H]21.CCO[C@H]1[C@H]2[C@H](N(C)C)C(=O)C(C(C)=O)=C(O)[C@@]2(O)C(=O)C2=C(O)c3c(O)cccc3C[C@H]21.CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4C[C@H]3[C@@H](O)[C@@H]12.CO[C@H]1[C@H]2[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C2=C(O)c3c(O)cccc3C[C@H]21
• InChI: InChI=1S/C24H27NO8.C23H24N2O9.C22H24N2O8.C21H22N2O8/c1-5-33-21-12-9-11-7-6-8-13(27)15(11)19(28)16(12)23(31)24(32)17(21)18(25(3)4)20(29)14(10(2)26)22(24)30;1-8(26)34-19-10-7-9-5-4-6-11(27)12(9)17(28)13(10)20(30)23(33)15(19)16(25(2)3)18(29)14(21(23)31)22(24)32;1-24(2)15-14-18(32-3)9-7-8-5-4-6-10(25)11(8)16(26)12(9)19(28)22(14,31)20(29)13(17(15)27)21(23)30;1-23(2)14-13-15(25)8-6-7-4-3-5-9(24)10(7)16(26)11(8)18(28)21(13,31)19(29)12(17(14)27)20(22)30/h6-8,12,17-18,21,27-28,30,32H,5,9H2,1-4H3;4-6,10,15-16,19,27-28,31,33H,7H2,1-3H3,(H2,24,32);4-6,9,14-15,18,25-26,29,31H,7H2,1-3H3,(H2,23,30);3-5,8,13-15,24-26,29,31H,6H2,1-2H3,(H2,22,30)/t12-,17-,18+,21-,24-;10-,15-,16+,19-,23+;9-,14-,15+,18-,22+;8-,13-,14+,15-,21+/m1111/s1
• InChIKey: LGFXLIJUQNFRQO-VULPYYGXSA-N
• XLogP: -0.89
• TPSA: 684.53 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 37
• Rotatable Bonds: 12
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1804.78
LogP ≤ 5	-0.89
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4aR,11aR,12R,12aR)-3-acetyl-1-(dimethylamino)-12-ethoxy-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione;[(4S,4aR,5R,5aR,12aR)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] acetate;(4S,4aR,5R,5aR,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aR,5R,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-5-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (1S,4aR,11aR,12R,12aR)-3-acetyl-1-(dimethylamino)-12-ethoxy-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione;[(4S,4aR,5R,5aR,12aR)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] acetate;(4S,4aR,5R,5aR,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aR,5R,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-5-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 157131623) is (1S,4aR,11aR,12R,12aR)-3-acetyl-1-(dimethylamino)-12-ethoxy-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione;[(4S,4aR,5R,5aR,12aR)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] acetate;(4S,4aR,5R,5aR,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aR,5R,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-5-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (1S,4aR,11aR,12R,12aR)-3-acetyl-1-(dimethylamino)-12-ethoxy-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione;[(4S,4aR,5R,5aR,12aR)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] acetate;(4S,4aR,5R,5aR,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aR,5R,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-5-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (1S,4aR,11aR,12R,12aR)-3-acetyl-1-(dimethylamino)-12-ethoxy-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione;[(4S,4aR,5R,5aR,12aR)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] acetate;(4S,4aR,5R,5aR,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aR,5R,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-5-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CC(=O)O[C@H]1[C@H]2[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C2=C(O)c3c(O)cccc3C[C@H]21.CCO[C@H]1[C@H]2[C@H](N(C)C)C(=O)C(C(C)=O)=C(O)[C@@]2(O)C(=O)C2=C(O)c3c(O)cccc3C[C@H]21.CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4C[C@H]3[C@@H](O)[C@@H]12.CO[C@H]1[C@H]2[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C2=C(O)c3c(O)cccc3C[C@H]21.

What is the InChIKey of (1S,4aR,11aR,12R,12aR)-3-acetyl-1-(dimethylamino)-12-ethoxy-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione;[(4S,4aR,5R,5aR,12aR)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] acetate;(4S,4aR,5R,5aR,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aR,5R,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-5-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is LGFXLIJUQNFRQO-VULPYYGXSA-N. The full InChI is InChI=1S/C24H27NO8.C23H24N2O9.C22H24N2O8.C21H22N2O8/c1-5-33-21-12-9-11-7-6-8-13(27)15(11)19(28)16(12)23(31)24(32)17(21)18(25(3)4)20(29)14(10(2)26)22(24)30;1-8(26)34-19-10-7-9-5-4-6-11(27)12(9)17(28)13(10)20(30)23(33)15(19)16(25(2)3)18(29)14(21(23)31)22(24)32;1-24(2)15-14-18(32-3)9-7-8-5-4-6-10(25)11(8)16(26)12(9)19(28)22(14,31)20(29)13(17(15)27)21(23)30;1-23(2)14-13-15(25)8-6-7-4-3-5-9(24)10(7)16(26)11(8)18(28)21(13,31)19(29)12(17(14)27)20(22)30/h6-8,12,17-18,21,27-28,30,32H,5,9H2,1-4H3;4-6,10,15-16,19,27-28,31,33H,7H2,1-3H3,(H2,24,32);4-6,9,14-15,18,25-26,29,31H,7H2,1-3H3,(H2,23,30);3-5,8,13-15,24-26,29,31H,6H2,1-2H3,(H2,22,30)/t12-,17-,18+,21-,24-;10-,15-,16+,19-,23+;9-,14-,15+,18-,22+;8-,13-,14+,15-,21+/m1111/s1.

What are the key properties of (1S,4aR,11aR,12R,12aR)-3-acetyl-1-(dimethylamino)-12-ethoxy-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione;[(4S,4aR,5R,5aR,12aR)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] acetate;(4S,4aR,5R,5aR,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aR,5R,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-5-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(1S,4aR,11aR,12R,12aR)-3-acetyl-1-(dimethylamino)-12-ethoxy-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione;[(4S,4aR,5R,5aR,12aR)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] acetate;(4S,4aR,5R,5aR,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aR,5R,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-5-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 1804.78 g/mol, XLogP of -0.89, 12 rotatable bonds, 20 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4aR,11aR,12R,12aR)-3-acetyl-1-(dimethylamino)-12-ethoxy-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione;[(4S,4aR,5R,5aR,12aR)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] acetate;(4S,4aR,5R,5aR,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aR,5R,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-5-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 157131623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).