(4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-9-[[2-(methylamino)acetyl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C24H28N4O8 — CID 57275325

About (4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-9-[[2-(methylamino)acetyl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-9-[[2-(methylamino)acetyl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 57275325) has the molecular formula C24H28N4O8 and a molecular weight of 500.51 g/mol. Its IUPAC name is (4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-9-[[2-(methylamino)acetyl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-9-[[2-(methylamino)acetyl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 57275325
• Molecular Formula: C24H28N4O8
• Molecular Weight: 500.51 g/mol
• Exact Mass: 500.19
• IUPAC Name: (4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-9-[[2-(methylamino)acetyl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CNCC(=O)Nc1ccc2c(c1O)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)C3CC1C2
• InChI: InChI=1S/C24H28N4O8/c1-26-8-13(29)27-12-5-4-9-6-10-7-11-17(28(2)3)20(32)16(23(25)35)22(34)24(11,36)21(33)15(10)19(31)14(9)18(12)30/h4-5,10-11,15-17,26,30,36H,6-8H2,1-3H3,(H2,25,35)(H,27,29)/t10?,11?,15?,16?,17-,24-/m0/s1
• InChIKey: URJMWVZVMMJEBS-RPQUYUJHSA-N
• XLogP: -1.98
• TPSA: 196.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.51
LogP ≤ 5	-1.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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,12aS)-4-(dimethylamino)-10,12a-dihydroxy-9-[[2-(methylamino)acetyl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-9-[[2-(methylamino)acetyl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 57275325) is (4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-9-[[2-(methylamino)acetyl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-9-[[2-(methylamino)acetyl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-9-[[2-(methylamino)acetyl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CNCC(=O)Nc1ccc2c(c1O)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)C3CC1C2.

What is the InChIKey of (4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-9-[[2-(methylamino)acetyl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is URJMWVZVMMJEBS-RPQUYUJHSA-N. The full InChI is InChI=1S/C24H28N4O8/c1-26-8-13(29)27-12-5-4-9-6-10-7-11-17(28(2)3)20(32)16(23(25)35)22(34)24(11,36)21(33)15(10)19(31)14(9)18(12)30/h4-5,10-11,15-17,26,30,36H,6-8H2,1-3H3,(H2,25,35)(H,27,29)/t10?,11?,15?,16?,17-,24-/m0/s1.

What are the key properties of (4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-9-[[2-(methylamino)acetyl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-9-[[2-(methylamino)acetyl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 500.51 g/mol, XLogP of -1.98, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-9-[[2-(methylamino)acetyl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 57275325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).