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

C26H32N4O9 — CID 57225195

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

(4S,12aS)-4-(dimethylamino)-9-[[2-(dimethylamino)-3-hydroxypropanoyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 57225195) has the molecular formula C26H32N4O9 and a molecular weight of 544.56 g/mol. Its IUPAC name is (4S,12aS)-4-(dimethylamino)-9-[[2-(dimethylamino)-3-hydroxypropanoyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,12aS)-4-(dimethylamino)-9-[[2-(dimethylamino)-3-hydroxypropanoyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 57225195
• Molecular Formula: C26H32N4O9
• Molecular Weight: 544.56 g/mol
• Exact Mass: 544.22
• IUPAC Name: (4S,12aS)-4-(dimethylamino)-9-[[2-(dimethylamino)-3-hydroxypropanoyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CN(C)C(CO)C(=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/C26H32N4O9/c1-29(2)14(9-31)25(38)28-13-6-5-10-7-11-8-12-18(30(3)4)21(34)17(24(27)37)23(36)26(12,39)22(35)16(11)20(33)15(10)19(13)32/h5-6,11-12,14,16-18,31-32,39H,7-9H2,1-4H3,(H2,27,37)(H,28,38)/t11?,12?,14?,16?,17?,18-,26-/m0/s1
• InChIKey: USKSPCKUKJQABC-PAGYJIODSA-N
• XLogP: -2.27
• TPSA: 207.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.56
LogP ≤ 5	-2.27
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,12aS)-4-(dimethylamino)-9-[[2-(dimethylamino)-3-hydroxypropanoyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4S,12aS)-4-(dimethylamino)-9-[[2-(dimethylamino)-3-hydroxypropanoyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 57225195) is (4S,12aS)-4-(dimethylamino)-9-[[2-(dimethylamino)-3-hydroxypropanoyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

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

The canonical SMILES for (4S,12aS)-4-(dimethylamino)-9-[[2-(dimethylamino)-3-hydroxypropanoyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)C(CO)C(=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)-9-[[2-(dimethylamino)-3-hydroxypropanoyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is USKSPCKUKJQABC-PAGYJIODSA-N. The full InChI is InChI=1S/C26H32N4O9/c1-29(2)14(9-31)25(38)28-13-6-5-10-7-11-8-12-18(30(3)4)21(34)17(24(27)37)23(36)26(12,39)22(35)16(11)20(33)15(10)19(13)32/h5-6,11-12,14,16-18,31-32,39H,7-9H2,1-4H3,(H2,27,37)(H,28,38)/t11?,12?,14?,16?,17?,18-,26-/m0/s1.

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

(4S,12aS)-4-(dimethylamino)-9-[[2-(dimethylamino)-3-hydroxypropanoyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 544.56 g/mol, XLogP of -2.27, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,12aS)-4-(dimethylamino)-9-[[2-(dimethylamino)-3-hydroxypropanoyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 57225195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).