(4aS,5aR,12aS)-10,12a-dihydroxy-7-(3-nitrophenyl)-1,3,11,12-tetraoxo-N,9-bis(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C27H18F6N2O9 — CID 90750322

About (4aS,5aR,12aS)-10,12a-dihydroxy-7-(3-nitrophenyl)-1,3,11,12-tetraoxo-N,9-bis(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4aS,5aR,12aS)-10,12a-dihydroxy-7-(3-nitrophenyl)-1,3,11,12-tetraoxo-N,9-bis(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 90750322) has the molecular formula C27H18F6N2O9 and a molecular weight of 628.43 g/mol. Its IUPAC name is (4aS,5aR,12aS)-10,12a-dihydroxy-7-(3-nitrophenyl)-1,3,11,12-tetraoxo-N,9-bis(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aS,5aR,12aS)-10,12a-dihydroxy-7-(3-nitrophenyl)-1,3,11,12-tetraoxo-N,9-bis(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 90750322
• Molecular Formula: C27H18F6N2O9
• Molecular Weight: 628.43 g/mol
• Exact Mass: 628.09
• IUPAC Name: (4aS,5aR,12aS)-10,12a-dihydroxy-7-(3-nitrophenyl)-1,3,11,12-tetraoxo-N,9-bis(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: O=C1C[C@@H]2C[C@@H]3Cc4c(-c5cccc([N+](=O)[O-])c5)cc(C(F)(F)F)c(O)c4C(=O)C3C(=O)[C@]2(O)C(=O)C1C(=O)NC(F)(F)F
• InChI: InChI=1S/C27H18F6N2O9/c28-26(29,30)15-8-13(9-2-1-3-12(5-9)35(43)44)14-6-10-4-11-7-16(36)19(24(41)34-27(31,32)33)23(40)25(11,42)22(39)17(10)21(38)18(14)20(15)37/h1-3,5,8,10-11,17,19,37,42H,4,6-7H2,(H,34,41)/t10-,11+,17?,19?,25+/m1/s1
• InChIKey: HSISTQMBVJPCQM-GKTXMOKJSA-N
• XLogP: 3.07
• TPSA: 180.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.43
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aS)-10,12a-dihydroxy-7-(3-nitrophenyl)-1,3,11,12-tetraoxo-N,9-bis(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4aS,5aR,12aS)-10,12a-dihydroxy-7-(3-nitrophenyl)-1,3,11,12-tetraoxo-N,9-bis(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 90750322) is (4aS,5aR,12aS)-10,12a-dihydroxy-7-(3-nitrophenyl)-1,3,11,12-tetraoxo-N,9-bis(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4aS,5aR,12aS)-10,12a-dihydroxy-7-(3-nitrophenyl)-1,3,11,12-tetraoxo-N,9-bis(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4aS,5aR,12aS)-10,12a-dihydroxy-7-(3-nitrophenyl)-1,3,11,12-tetraoxo-N,9-bis(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is O=C1C[C@@H]2C[C@@H]3Cc4c(-c5cccc([N+](=O)[O-])c5)cc(C(F)(F)F)c(O)c4C(=O)C3C(=O)[C@]2(O)C(=O)C1C(=O)NC(F)(F)F.

What is the InChIKey of (4aS,5aR,12aS)-10,12a-dihydroxy-7-(3-nitrophenyl)-1,3,11,12-tetraoxo-N,9-bis(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is HSISTQMBVJPCQM-GKTXMOKJSA-N. The full InChI is InChI=1S/C27H18F6N2O9/c28-26(29,30)15-8-13(9-2-1-3-12(5-9)35(43)44)14-6-10-4-11-7-16(36)19(24(41)34-27(31,32)33)23(40)25(11,42)22(39)17(10)21(38)18(14)20(15)37/h1-3,5,8,10-11,17,19,37,42H,4,6-7H2,(H,34,41)/t10-,11+,17?,19?,25+/m1/s1.

What are the key properties of (4aS,5aR,12aS)-10,12a-dihydroxy-7-(3-nitrophenyl)-1,3,11,12-tetraoxo-N,9-bis(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4aS,5aR,12aS)-10,12a-dihydroxy-7-(3-nitrophenyl)-1,3,11,12-tetraoxo-N,9-bis(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 628.43 g/mol, XLogP of 3.07, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5aR,12aS)-10,12a-dihydroxy-7-(3-nitrophenyl)-1,3,11,12-tetraoxo-N,9-bis(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 90750322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).