(4S,5S,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[(1-propylpiperidin-4-yl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C30H40N4O8 — CID 91020201

About (4S,5S,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[(1-propylpiperidin-4-yl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,5S,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[(1-propylpiperidin-4-yl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91020201) has the molecular formula C30H40N4O8 and a molecular weight of 584.67 g/mol. Its IUPAC name is (4S,5S,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[(1-propylpiperidin-4-yl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,5S,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[(1-propylpiperidin-4-yl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 91020201
• Molecular Formula: C30H40N4O8
• Molecular Weight: 584.67 g/mol
• Exact Mass: 584.28
• IUPAC Name: (4S,5S,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[(1-propylpiperidin-4-yl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CCCN1CCC(Nc2ccc3c(c2O)C(=O)C2C(=O)[C@]4(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)C4C(O)C2C3C)CC1
• InChI: InChI=1S/C30H40N4O8/c1-5-10-34-11-8-14(9-12-34)32-16-7-6-15-13(2)17-19(24(36)18(15)23(16)35)27(39)30(42)21(25(17)37)22(33(3)4)26(38)20(28(30)40)29(31)41/h6-7,13-14,17,19-22,25,32,35,37,42H,5,8-12H2,1-4H3,(H2,31,41)/t13?,17?,19?,20?,21?,22-,25?,30-/m0/s1
• InChIKey: HMGRYSGVPYYHQD-VEFLXZSZSA-N
• XLogP: -0.31
• TPSA: 190.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.67
LogP ≤ 5	-0.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,5S,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[(1-propylpiperidin-4-yl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4S,5S,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[(1-propylpiperidin-4-yl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91020201) is (4S,5S,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[(1-propylpiperidin-4-yl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4S,5S,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[(1-propylpiperidin-4-yl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4S,5S,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[(1-propylpiperidin-4-yl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CCCN1CCC(Nc2ccc3c(c2O)C(=O)C2C(=O)[C@]4(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)C4C(O)C2C3C)CC1.

What is the InChIKey of (4S,5S,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[(1-propylpiperidin-4-yl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is HMGRYSGVPYYHQD-VEFLXZSZSA-N. The full InChI is InChI=1S/C30H40N4O8/c1-5-10-34-11-8-14(9-12-34)32-16-7-6-15-13(2)17-19(24(36)18(15)23(16)35)27(39)30(42)21(25(17)37)22(33(3)4)26(38)20(28(30)40)29(31)41/h6-7,13-14,17,19-22,25,32,35,37,42H,5,8-12H2,1-4H3,(H2,31,41)/t13?,17?,19?,20?,21?,22-,25?,30-/m0/s1.

What are the key properties of (4S,5S,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[(1-propylpiperidin-4-yl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4S,5S,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[(1-propylpiperidin-4-yl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 584.67 g/mol, XLogP of -0.31, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[(1-propylpiperidin-4-yl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91020201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).