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

C30H27BrF3N3O8 — CID 57295258

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

(4S,12aS)-9-[[2-bromo-2-[4-(trifluoromethyl)phenyl]acetyl]amino]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 57295258) has the molecular formula C30H27BrF3N3O8 and a molecular weight of 694.46 g/mol. Its IUPAC name is (4S,12aS)-9-[[2-bromo-2-[4-(trifluoromethyl)phenyl]acetyl]amino]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,12aS)-9-[[2-bromo-2-[4-(trifluoromethyl)phenyl]acetyl]amino]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 57295258
• Molecular Formula: C30H27BrF3N3O8
• Molecular Weight: 694.46 g/mol
• Exact Mass: 693.09
• IUPAC Name: (4S,12aS)-9-[[2-bromo-2-[4-(trifluoromethyl)phenyl]acetyl]amino]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(ccc(NC(=O)C(Br)c5ccc(C(F)(F)F)cc5)c4O)CC3CC12
• InChI: InChI=1S/C30H27BrF3N3O8/c1-37(2)21-15-10-13-9-12-5-8-16(36-28(44)20(31)11-3-6-14(7-4-11)30(32,33)34)22(38)17(12)23(39)18(13)25(41)29(15,45)26(42)19(24(21)40)27(35)43/h3-8,13,15,18-21,38,45H,9-10H2,1-2H3,(H2,35,43)(H,36,44)/t13?,15?,18?,19?,20?,21-,29-/m0/s1
• InChIKey: QMGRSJAFMBJEGE-IHPSTPQISA-N
• XLogP: 1.96
• TPSA: 184.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	694.46
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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)-9-[[2-bromo-2-[4-(trifluoromethyl)phenyl]acetyl]amino]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4S,12aS)-9-[[2-bromo-2-[4-(trifluoromethyl)phenyl]acetyl]amino]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 57295258) is (4S,12aS)-9-[[2-bromo-2-[4-(trifluoromethyl)phenyl]acetyl]amino]-4-(dimethylamino)-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)-9-[[2-bromo-2-[4-(trifluoromethyl)phenyl]acetyl]amino]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4S,12aS)-9-[[2-bromo-2-[4-(trifluoromethyl)phenyl]acetyl]amino]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(ccc(NC(=O)C(Br)c5ccc(C(F)(F)F)cc5)c4O)CC3CC12.

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

The InChIKey is QMGRSJAFMBJEGE-IHPSTPQISA-N. The full InChI is InChI=1S/C30H27BrF3N3O8/c1-37(2)21-15-10-13-9-12-5-8-16(36-28(44)20(31)11-3-6-14(7-4-11)30(32,33)34)22(38)17(12)23(39)18(13)25(41)29(15,45)26(42)19(24(21)40)27(35)43/h3-8,13,15,18-21,38,45H,9-10H2,1-2H3,(H2,35,43)(H,36,44)/t13?,15?,18?,19?,20?,21-,29-/m0/s1.

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

(4S,12aS)-9-[[2-bromo-2-[4-(trifluoromethyl)phenyl]acetyl]amino]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 694.46 g/mol, XLogP of 1.96, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,12aS)-9-[[2-bromo-2-[4-(trifluoromethyl)phenyl]acetyl]amino]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 57295258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).