(4aS,5aR,12aR)-7-(dimethylamino)-1,11,12a-trihydroxy-10-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,11,12a-trihydroxy-10-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-7-(dimethylamino)-1,11,12a-trihydroxy-10-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C66H72N6O19 — CID 158734400

About (4aS,5aR,12aR)-7-(dimethylamino)-1,11,12a-trihydroxy-10-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,11,12a-trihydroxy-10-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-7-(dimethylamino)-1,11,12a-trihydroxy-10-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aS,5aR,12aR)-7-(dimethylamino)-1,11,12a-trihydroxy-10-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,11,12a-trihydroxy-10-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-7-(dimethylamino)-1,11,12a-trihydroxy-10-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 158734400) has the molecular formula C66H72N6O19 and a molecular weight of 1253.32 g/mol. Its IUPAC name is (4aS,5aR,12aR)-7-(dimethylamino)-1,11,12a-trihydroxy-10-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,11,12a-trihydroxy-10-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-7-(dimethylamino)-1,11,12a-trihydroxy-10-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aS,5aR,12aR)-7-(dimethylamino)-1,11,12a-trihydroxy-10-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,11,12a-trihydroxy-10-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-7-(dimethylamino)-1,11,12a-trihydroxy-10-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 158734400
• Molecular Formula: C66H72N6O19
• Molecular Weight: 1253.32 g/mol
• Exact Mass: 1252.49
• IUPAC Name: (4aS,5aR,12aR)-7-(dimethylamino)-1,11,12a-trihydroxy-10-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,11,12a-trihydroxy-10-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-7-(dimethylamino)-1,11,12a-trihydroxy-10-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: COc1ccc(N(C)C)c2c1C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C[C@@H]3C[C@@H]1C2.Cc1ccc(N(C)C)c2c1C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C[C@@H]3C[C@@H]1C2.Cc1cccc2c1C(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
• InChI: InChI=1S/C22H24N2O7.2C22H24N2O6/c1-24(2)12-4-5-14(31-3)16-11(12)7-9-6-10-8-13(25)17(21(23)29)20(28)22(10,30)19(27)15(9)18(16)26;1-9-4-5-13(24(2)3)12-7-10-6-11-8-14(25)17(21(23)29)20(28)22(11,30)19(27)16(10)18(26)15(9)12;1-9-5-4-6-10-7-11-8-12-16(24(2)3)18(26)15(21(23)29)20(28)22(12,30)19(27)14(11)17(25)13(9)10/h4-5,9-10,26,28,30H,6-8H2,1-3H3,(H2,23,29);4-5,10-11,26,28,30H,6-8H2,1-3H3,(H2,23,29);4-6,11-12,16,25,28,30H,7-8H2,1-3H3,(H2,23,29)/t9-,10+,22+;10-,11+,22+;11-,12-,16-,22-/m110/s1
• InChIKey: TXSRXWKWXWHWKK-QSFVCGRESA-N
• XLogP: 2.45
• TPSA: 432.71 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 22
• Rotatable Bonds: 7
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1253.32
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aR)-7-(dimethylamino)-1,11,12a-trihydroxy-10-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,11,12a-trihydroxy-10-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-7-(dimethylamino)-1,11,12a-trihydroxy-10-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4aS,5aR,12aR)-7-(dimethylamino)-1,11,12a-trihydroxy-10-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,11,12a-trihydroxy-10-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-7-(dimethylamino)-1,11,12a-trihydroxy-10-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 158734400) is (4aS,5aR,12aR)-7-(dimethylamino)-1,11,12a-trihydroxy-10-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,11,12a-trihydroxy-10-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-7-(dimethylamino)-1,11,12a-trihydroxy-10-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4aS,5aR,12aR)-7-(dimethylamino)-1,11,12a-trihydroxy-10-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,11,12a-trihydroxy-10-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-7-(dimethylamino)-1,11,12a-trihydroxy-10-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4aS,5aR,12aR)-7-(dimethylamino)-1,11,12a-trihydroxy-10-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,11,12a-trihydroxy-10-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-7-(dimethylamino)-1,11,12a-trihydroxy-10-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is COc1ccc(N(C)C)c2c1C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C[C@@H]3C[C@@H]1C2.Cc1ccc(N(C)C)c2c1C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C[C@@H]3C[C@@H]1C2.Cc1cccc2c1C(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.

What is the InChIKey of (4aS,5aR,12aR)-7-(dimethylamino)-1,11,12a-trihydroxy-10-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,11,12a-trihydroxy-10-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-7-(dimethylamino)-1,11,12a-trihydroxy-10-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is TXSRXWKWXWHWKK-QSFVCGRESA-N. The full InChI is InChI=1S/C22H24N2O7.2C22H24N2O6/c1-24(2)12-4-5-14(31-3)16-11(12)7-9-6-10-8-13(25)17(21(23)29)20(28)22(10,30)19(27)15(9)18(16)26;1-9-4-5-13(24(2)3)12-7-10-6-11-8-14(25)17(21(23)29)20(28)22(11,30)19(27)16(10)18(26)15(9)12;1-9-5-4-6-10-7-11-8-12-16(24(2)3)18(26)15(21(23)29)20(28)22(12,30)19(27)14(11)17(25)13(9)10/h4-5,9-10,26,28,30H,6-8H2,1-3H3,(H2,23,29);4-5,10-11,26,28,30H,6-8H2,1-3H3,(H2,23,29);4-6,11-12,16,25,28,30H,7-8H2,1-3H3,(H2,23,29)/t9-,10+,22+;10-,11+,22+;11-,12-,16-,22-/m110/s1.

What are the key properties of (4aS,5aR,12aR)-7-(dimethylamino)-1,11,12a-trihydroxy-10-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,11,12a-trihydroxy-10-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-7-(dimethylamino)-1,11,12a-trihydroxy-10-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4aS,5aR,12aR)-7-(dimethylamino)-1,11,12a-trihydroxy-10-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,11,12a-trihydroxy-10-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-7-(dimethylamino)-1,11,12a-trihydroxy-10-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 1253.32 g/mol, XLogP of 2.45, 7 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5aR,12aR)-7-(dimethylamino)-1,11,12a-trihydroxy-10-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,11,12a-trihydroxy-10-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-7-(dimethylamino)-1,11,12a-trihydroxy-10-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 158734400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).