(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11-trihydroxy-12a-methoxy-3,12-dioxo-8-[(2-propan-2-yloxyethylamino)methyl]-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C29H36F3N3O8 — CID 126663990

About (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11-trihydroxy-12a-methoxy-3,12-dioxo-8-[(2-propan-2-yloxyethylamino)methyl]-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11-trihydroxy-12a-methoxy-3,12-dioxo-8-[(2-propan-2-yloxyethylamino)methyl]-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 126663990) has the molecular formula C29H36F3N3O8 and a molecular weight of 611.61 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11-trihydroxy-12a-methoxy-3,12-dioxo-8-[(2-propan-2-yloxyethylamino)methyl]-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11-trihydroxy-12a-methoxy-3,12-dioxo-8-[(2-propan-2-yloxyethylamino)methyl]-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 126663990
• Molecular Formula: C29H36F3N3O8
• Molecular Weight: 611.61 g/mol
• Exact Mass: 611.25
• IUPAC Name: (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11-trihydroxy-12a-methoxy-3,12-dioxo-8-[(2-propan-2-yloxyethylamino)methyl]-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CO[C@]12C(=O)C3=C(O)c4c(O)cc(CNCCOC(C)C)c(C(F)(F)F)c4C[C@H]3C[C@H]1[C@H](N(C)C)C(=O)C(C(N)=O)=C2O
• InChI: InChI=1S/C29H36F3N3O8/c1-12(2)43-7-6-34-11-14-10-17(36)19-15(21(14)29(30,31)32)8-13-9-16-22(35(3)4)24(38)20(27(33)41)26(40)28(16,42-5)25(39)18(13)23(19)37/h10,12-13,16,22,34,36-37,40H,6-9,11H2,1-5H3,(H2,33,41)/t13-,16-,22-,28-/m0/s1
• InChIKey: SKEBLHNYWVUJQW-NCSQOUBWSA-N
• XLogP: 2.15
• TPSA: 171.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.61
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-(dimethylamino)-1,10,11-trihydroxy-12a-methoxy-3,12-dioxo-8-[(2-propan-2-yloxyethylamino)methyl]-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11-trihydroxy-12a-methoxy-3,12-dioxo-8-[(2-propan-2-yloxyethylamino)methyl]-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 126663990) is (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11-trihydroxy-12a-methoxy-3,12-dioxo-8-[(2-propan-2-yloxyethylamino)methyl]-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11-trihydroxy-12a-methoxy-3,12-dioxo-8-[(2-propan-2-yloxyethylamino)methyl]-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11-trihydroxy-12a-methoxy-3,12-dioxo-8-[(2-propan-2-yloxyethylamino)methyl]-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CO[C@]12C(=O)C3=C(O)c4c(O)cc(CNCCOC(C)C)c(C(F)(F)F)c4C[C@H]3C[C@H]1[C@H](N(C)C)C(=O)C(C(N)=O)=C2O.

What is the InChIKey of (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11-trihydroxy-12a-methoxy-3,12-dioxo-8-[(2-propan-2-yloxyethylamino)methyl]-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is SKEBLHNYWVUJQW-NCSQOUBWSA-N. The full InChI is InChI=1S/C29H36F3N3O8/c1-12(2)43-7-6-34-11-14-10-17(36)19-15(21(14)29(30,31)32)8-13-9-16-22(35(3)4)24(38)20(27(33)41)26(40)28(16,42-5)25(39)18(13)23(19)37/h10,12-13,16,22,34,36-37,40H,6-9,11H2,1-5H3,(H2,33,41)/t13-,16-,22-,28-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11-trihydroxy-12a-methoxy-3,12-dioxo-8-[(2-propan-2-yloxyethylamino)methyl]-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11-trihydroxy-12a-methoxy-3,12-dioxo-8-[(2-propan-2-yloxyethylamino)methyl]-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 611.61 g/mol, XLogP of 2.15, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11-trihydroxy-12a-methoxy-3,12-dioxo-8-[(2-propan-2-yloxyethylamino)methyl]-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 126663990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).