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

C37H42F3N3O7 — CID 67817661

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

(4S,4aS,5aR,12aR)-8-[[cyclopropylmethyl-(2-methyl-2-phenylpropyl)amino]methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 67817661) has the molecular formula C37H42F3N3O7 and a molecular weight of 697.75 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-8-[[cyclopropylmethyl-(2-methyl-2-phenylpropyl)amino]methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-8-[[cyclopropylmethyl-(2-methyl-2-phenylpropyl)amino]methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 67817661
• Molecular Formula: C37H42F3N3O7
• Molecular Weight: 697.75 g/mol
• Exact Mass: 697.30
• IUPAC Name: (4S,4aS,5aR,12aR)-8-[[cyclopropylmethyl-(2-methyl-2-phenylpropyl)amino]methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cc(CN(CC5CC5)CC(C)(C)c5ccccc5)c(C(F)(F)F)c4C[C@H]3C[C@@H]12
• InChI: InChI=1S/C37H42F3N3O7/c1-35(2,21-8-6-5-7-9-21)17-43(15-18-10-11-18)16-20-14-24(44)26-22(28(20)37(38,39)40)12-19-13-23-29(42(3)4)31(46)27(34(41)49)33(48)36(23,50)32(47)25(19)30(26)45/h5-9,14,18-19,23,29,44-45,48,50H,10-13,15-17H2,1-4H3,(H2,41,49)/t19-,23-,29-,36-/m0/s1
• InChIKey: SHSBXJZDAHJUJX-IYJVQUHWSA-N
• XLogP: 4.17
• TPSA: 164.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	697.75
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	5
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-[[cyclopropylmethyl-(2-methyl-2-phenylpropyl)amino]methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aR)-8-[[cyclopropylmethyl-(2-methyl-2-phenylpropyl)amino]methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 67817661) is (4S,4aS,5aR,12aR)-8-[[cyclopropylmethyl-(2-methyl-2-phenylpropyl)amino]methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-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-[[cyclopropylmethyl-(2-methyl-2-phenylpropyl)amino]methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aR)-8-[[cyclopropylmethyl-(2-methyl-2-phenylpropyl)amino]methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cc(CN(CC5CC5)CC(C)(C)c5ccccc5)c(C(F)(F)F)c4C[C@H]3C[C@@H]12.

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

The InChIKey is SHSBXJZDAHJUJX-IYJVQUHWSA-N. The full InChI is InChI=1S/C37H42F3N3O7/c1-35(2,21-8-6-5-7-9-21)17-43(15-18-10-11-18)16-20-14-24(44)26-22(28(20)37(38,39)40)12-19-13-23-29(42(3)4)31(46)27(34(41)49)33(48)36(23,50)32(47)25(19)30(26)45/h5-9,14,18-19,23,29,44-45,48,50H,10-13,15-17H2,1-4H3,(H2,41,49)/t19-,23-,29-,36-/m0/s1.

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

(4S,4aS,5aR,12aR)-8-[[cyclopropylmethyl-(2-methyl-2-phenylpropyl)amino]methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 697.75 g/mol, XLogP of 4.17, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-8-[[cyclopropylmethyl-(2-methyl-2-phenylpropyl)amino]methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 67817661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).