(4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C31H32F3N5O9 — CID 90773143

About (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 90773143) has the molecular formula C31H32F3N5O9 and a molecular weight of 675.62 g/mol. Its IUPAC name is (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 90773143
• Molecular Formula: C31H32F3N5O9
• Molecular Weight: 675.62 g/mol
• Exact Mass: 675.22
• IUPAC Name: (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CN(C)c1cc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)c(O)c2c1C[C@@H]1C[C@@H]3[C@@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@]3(O)C(=O)C1C2=O
• InChI: InChI=1S/C31H32F3N5O9/c1-38(2)18-11-17(37-29(46)36-13-5-7-14(8-6-13)48-31(32,33)34)23(40)20-15(18)9-12-10-16-22(39(3)4)25(42)21(28(35)45)27(44)30(16,47)26(43)19(12)24(20)41/h5-8,11-12,16,19,21-22,40,47H,9-10H2,1-4H3,(H2,35,45)(H2,36,37,46)/t12-,16-,19?,21?,22-,30-/m1/s1
• InChIKey: GZJJUEUJGSBNIQ-BERAGHDCSA-N
• XLogP: 1.48
• TPSA: 208.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.62
LogP ≤ 5	1.48
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 (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 90773143) is (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

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

The canonical SMILES for (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)c1cc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)c(O)c2c1C[C@@H]1C[C@@H]3[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 (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is GZJJUEUJGSBNIQ-BERAGHDCSA-N. The full InChI is InChI=1S/C31H32F3N5O9/c1-38(2)18-11-17(37-29(46)36-13-5-7-14(8-6-13)48-31(32,33)34)23(40)20-15(18)9-12-10-16-22(39(3)4)25(42)21(28(35)45)27(44)30(16,47)26(43)19(12)24(20)41/h5-8,11-12,16,19,21-22,40,47H,9-10H2,1-4H3,(H2,35,45)(H2,36,37,46)/t12-,16-,19?,21?,22-,30-/m1/s1.

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

(4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 675.62 g/mol, XLogP of 1.48, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 90773143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).