(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[4-(trifluoromethoxy)phenyl]methylamino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane

C33H39F3N4O8 — CID 159483458

About (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[4-(trifluoromethoxy)phenyl]methylamino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane

(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[4-(trifluoromethoxy)phenyl]methylamino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane (PubChem CID 159483458) has the molecular formula C33H39F3N4O8 and a molecular weight of 676.69 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[4-(trifluoromethoxy)phenyl]methylamino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[4-(trifluoromethoxy)phenyl]methylamino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane
• PubChem CID: 159483458
• Molecular Formula: C33H39F3N4O8
• Molecular Weight: 676.69 g/mol
• Exact Mass: 676.27
• IUPAC Name: (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[4-(trifluoromethoxy)phenyl]methylamino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane
• SMILES: C.CN(C)c1cc(CNCc2ccc(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)C1=C2O
• InChI: InChI=1S/C32H35F3N4O8.CH4/c1-38(2)20-11-16(13-37-12-14-5-7-17(8-6-14)47-32(33,34)35)25(40)22-18(20)9-15-10-19-24(39(3)4)27(42)23(30(36)45)29(44)31(19,46)28(43)21(15)26(22)41;/h5-8,11,15,19,24,37,40-41,44,46H,9-10,12-13H2,1-4H3,(H2,36,45);1H4/t15-,19-,24-,31-;/m0./s1
• InChIKey: JEWSVLJIYXQTGP-JUAZMKQPSA-N
• XLogP: 2.85
• TPSA: 185.89 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	676.69
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[4-(trifluoromethoxy)phenyl]methylamino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane?

The IUPAC name of (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[4-(trifluoromethoxy)phenyl]methylamino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane (CID 159483458) is (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[4-(trifluoromethoxy)phenyl]methylamino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane.

What is the SMILES notation for (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[4-(trifluoromethoxy)phenyl]methylamino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane?

The canonical SMILES for (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[4-(trifluoromethoxy)phenyl]methylamino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane is C.CN(C)c1cc(CNCc2ccc(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)C1=C2O.

What is the InChIKey of (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[4-(trifluoromethoxy)phenyl]methylamino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane?

The InChIKey is JEWSVLJIYXQTGP-JUAZMKQPSA-N. The full InChI is InChI=1S/C32H35F3N4O8.CH4/c1-38(2)20-11-16(13-37-12-14-5-7-17(8-6-14)47-32(33,34)35)25(40)22-18(20)9-15-10-19-24(39(3)4)27(42)23(30(36)45)29(44)31(19,46)28(43)21(15)26(22)41;/h5-8,11,15,19,24,37,40-41,44,46H,9-10,12-13H2,1-4H3,(H2,36,45);1H4/t15-,19-,24-,31-;/m0./s1.

What are the key properties of (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[4-(trifluoromethoxy)phenyl]methylamino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane?

(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[4-(trifluoromethoxy)phenyl]methylamino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane has a molecular weight of 676.69 g/mol, XLogP of 2.85, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[4-(trifluoromethoxy)phenyl]methylamino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane is sourced from PubChem (CID 159483458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).