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

C31H38F3N3O7 — CID 126663778

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

(4S,4aS,5aR,12aR)-8-[[cyclopentylmethyl(methyl)amino]methyl]-4-(dimethylamino)-1,10,11-trihydroxy-12a-methoxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 126663778) has the molecular formula C31H38F3N3O7 and a molecular weight of 621.65 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-8-[[cyclopentylmethyl(methyl)amino]methyl]-4-(dimethylamino)-1,10,11-trihydroxy-12a-methoxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-8-[[cyclopentylmethyl(methyl)amino]methyl]-4-(dimethylamino)-1,10,11-trihydroxy-12a-methoxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 126663778
• Molecular Formula: C31H38F3N3O7
• Molecular Weight: 621.65 g/mol
• Exact Mass: 621.27
• IUPAC Name: (4S,4aS,5aR,12aR)-8-[[cyclopentylmethyl(methyl)amino]methyl]-4-(dimethylamino)-1,10,11-trihydroxy-12a-methoxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CO[C@]12C(=O)C3=C(O)c4c(O)cc(CN(C)CC5CCCC5)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/C31H38F3N3O7/c1-36(2)24-18-10-15-9-17-21(25(39)20(15)27(41)30(18,44-4)28(42)22(26(24)40)29(35)43)19(38)11-16(23(17)31(32,33)34)13-37(3)12-14-7-5-6-8-14/h11,14-15,18,24,38-39,42H,5-10,12-13H2,1-4H3,(H2,35,43)/t15-,18-,24-,30-/m0/s1
• InChIKey: WGIIKAIRNOWKSS-JOSRSFNQSA-N
• XLogP: 3.26
• TPSA: 153.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.65
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	4
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 (4S,4aS,5aR,12aR)-8-[[cyclopentylmethyl(methyl)amino]methyl]-4-(dimethylamino)-1,10,11-trihydroxy-12a-methoxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aR)-8-[[cyclopentylmethyl(methyl)amino]methyl]-4-(dimethylamino)-1,10,11-trihydroxy-12a-methoxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 126663778) is (4S,4aS,5aR,12aR)-8-[[cyclopentylmethyl(methyl)amino]methyl]-4-(dimethylamino)-1,10,11-trihydroxy-12a-methoxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

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

The canonical SMILES for (4S,4aS,5aR,12aR)-8-[[cyclopentylmethyl(methyl)amino]methyl]-4-(dimethylamino)-1,10,11-trihydroxy-12a-methoxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CO[C@]12C(=O)C3=C(O)c4c(O)cc(CN(C)CC5CCCC5)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)-8-[[cyclopentylmethyl(methyl)amino]methyl]-4-(dimethylamino)-1,10,11-trihydroxy-12a-methoxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is WGIIKAIRNOWKSS-JOSRSFNQSA-N. The full InChI is InChI=1S/C31H38F3N3O7/c1-36(2)24-18-10-15-9-17-21(25(39)20(15)27(41)30(18,44-4)28(42)22(26(24)40)29(35)43)19(38)11-16(23(17)31(32,33)34)13-37(3)12-14-7-5-6-8-14/h11,14-15,18,24,38-39,42H,5-10,12-13H2,1-4H3,(H2,35,43)/t15-,18-,24-,30-/m0/s1.

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

(4S,4aS,5aR,12aR)-8-[[cyclopentylmethyl(methyl)amino]methyl]-4-(dimethylamino)-1,10,11-trihydroxy-12a-methoxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 621.65 g/mol, XLogP of 3.26, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-8-[[cyclopentylmethyl(methyl)amino]methyl]-4-(dimethylamino)-1,10,11-trihydroxy-12a-methoxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 126663778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).