(4S,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(2,2,2-trifluoroacetyl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C25H27F3N4O8 — CID 57082536

About (4S,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(2,2,2-trifluoroacetyl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(2,2,2-trifluoroacetyl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 57082536) has the molecular formula C25H27F3N4O8 and a molecular weight of 568.51 g/mol. Its IUPAC name is (4S,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(2,2,2-trifluoroacetyl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(2,2,2-trifluoroacetyl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 57082536
• Molecular Formula: C25H27F3N4O8
• Molecular Weight: 568.51 g/mol
• Exact Mass: 568.18
• IUPAC Name: (4S,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(2,2,2-trifluoroacetyl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CN(C)c1cc(NC(=O)C(F)(F)F)c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
• InChI: InChI=1S/C25H27F3N4O8/c1-31(2)12-7-11(30-23(39)25(26,27)28)17(33)14-9(12)5-8-6-10-16(32(3)4)19(35)15(22(29)38)21(37)24(10,40)20(36)13(8)18(14)34/h7-8,10,13,15-16,33,40H,5-6H2,1-4H3,(H2,29,38)(H,30,39)/t8?,10?,13?,15?,16-,24-/m0/s1
• InChIKey: XTYVFAQAWWXXEW-QTJFCSTCSA-N
• XLogP: -0.57
• TPSA: 187.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.51
LogP ≤ 5	-0.57
H-Bond Donors ≤ 5	4
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)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(2,2,2-trifluoroacetyl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4S,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(2,2,2-trifluoroacetyl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 57082536) is (4S,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(2,2,2-trifluoroacetyl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4S,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(2,2,2-trifluoroacetyl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4S,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(2,2,2-trifluoroacetyl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)c1cc(NC(=O)C(F)(F)F)c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O.

What is the InChIKey of (4S,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(2,2,2-trifluoroacetyl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is XTYVFAQAWWXXEW-QTJFCSTCSA-N. The full InChI is InChI=1S/C25H27F3N4O8/c1-31(2)12-7-11(30-23(39)25(26,27)28)17(33)14-9(12)5-8-6-10-16(32(3)4)19(35)15(22(29)38)21(37)24(10,40)20(36)13(8)18(14)34/h7-8,10,13,15-16,33,40H,5-6H2,1-4H3,(H2,29,38)(H,30,39)/t8?,10?,13?,15?,16-,24-/m0/s1.

What are the key properties of (4S,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(2,2,2-trifluoroacetyl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4S,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(2,2,2-trifluoroacetyl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 568.51 g/mol, XLogP of -0.57, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(2,2,2-trifluoroacetyl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 57082536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).