(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[3-[[4-(trifluoromethoxy)phenyl]carbamoyl]phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C33H25F3N2O9 — CID 58627504

About (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[3-[[4-(trifluoromethoxy)phenyl]carbamoyl]phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[3-[[4-(trifluoromethoxy)phenyl]carbamoyl]phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 58627504) has the molecular formula C33H25F3N2O9 and a molecular weight of 650.56 g/mol. Its IUPAC name is (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[3-[[4-(trifluoromethoxy)phenyl]carbamoyl]phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[3-[[4-(trifluoromethoxy)phenyl]carbamoyl]phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 58627504
• Molecular Formula: C33H25F3N2O9
• Molecular Weight: 650.56 g/mol
• Exact Mass: 650.15
• IUPAC Name: (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[3-[[4-(trifluoromethoxy)phenyl]carbamoyl]phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: NC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5cccc(C(=O)Nc6ccc(OC(F)(F)F)cc6)c5)c4C[C@H]3C[C@H]2CC1=O
• InChI: InChI=1S/C33H25F3N2O9/c34-33(35,36)47-19-6-4-18(5-7-19)38-31(45)15-3-1-2-14(10-15)20-8-9-22(39)25-21(20)12-16-11-17-13-23(40)26(30(37)44)29(43)32(17,46)28(42)24(16)27(25)41/h1-10,16-17,39,41,43,46H,11-13H2,(H2,37,44)(H,38,45)/t16-,17+,32+/m1/s1
• InChIKey: YNBUKQFYKCDPCG-LUFHRXKISA-N
• XLogP: 4.24
• TPSA: 196.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.56
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[3-[[4-(trifluoromethoxy)phenyl]carbamoyl]phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[3-[[4-(trifluoromethoxy)phenyl]carbamoyl]phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 58627504) is (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[3-[[4-(trifluoromethoxy)phenyl]carbamoyl]phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[3-[[4-(trifluoromethoxy)phenyl]carbamoyl]phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[3-[[4-(trifluoromethoxy)phenyl]carbamoyl]phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is NC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5cccc(C(=O)Nc6ccc(OC(F)(F)F)cc6)c5)c4C[C@H]3C[C@H]2CC1=O.

What is the InChIKey of (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[3-[[4-(trifluoromethoxy)phenyl]carbamoyl]phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is YNBUKQFYKCDPCG-LUFHRXKISA-N. The full InChI is InChI=1S/C33H25F3N2O9/c34-33(35,36)47-19-6-4-18(5-7-19)38-31(45)15-3-1-2-14(10-15)20-8-9-22(39)25-21(20)12-16-11-17-13-23(40)26(30(37)44)29(43)32(17,46)28(42)24(16)27(25)41/h1-10,16-17,39,41,43,46H,11-13H2,(H2,37,44)(H,38,45)/t16-,17+,32+/m1/s1.

What are the key properties of (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[3-[[4-(trifluoromethoxy)phenyl]carbamoyl]phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[3-[[4-(trifluoromethoxy)phenyl]carbamoyl]phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 650.56 g/mol, XLogP of 4.24, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[3-[[4-(trifluoromethoxy)phenyl]carbamoyl]phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 58627504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).