(4S,4aS,5aR,12aS)-9-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C33H37F3N4O7 — CID 91587820

About (4S,4aS,5aR,12aS)-9-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-9-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91587820) has the molecular formula C33H37F3N4O7 and a molecular weight of 658.67 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-9-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aS)-9-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 91587820
• Molecular Formula: C33H37F3N4O7
• Molecular Weight: 658.67 g/mol
• Exact Mass: 658.26
• IUPAC Name: (4S,4aS,5aR,12aS)-9-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CN(C)c1cc(CN(Cc2ccccc2)CC(F)(F)F)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)C1C2=O
• InChI: InChI=1S/C33H37F3N4O7/c1-38(2)21-12-18(14-40(15-32(34,35)36)13-16-8-6-5-7-9-16)26(41)23-19(21)10-17-11-20-25(39(3)4)28(43)24(31(37)46)30(45)33(20,47)29(44)22(17)27(23)42/h5-9,12,17,20,22,24-25,41,47H,10-11,13-15H2,1-4H3,(H2,37,46)/t17-,20-,22?,24?,25-,33-/m0/s1
• InChIKey: UVNKXZZNRALCRO-HFOCMSHVSA-N
• XLogP: 1.50
• TPSA: 161.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.67
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-9-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aS)-9-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91587820) is (4S,4aS,5aR,12aS)-9-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aS)-9-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aS)-9-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)c1cc(CN(Cc2ccccc2)CC(F)(F)F)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)C1C2=O.

What is the InChIKey of (4S,4aS,5aR,12aS)-9-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is UVNKXZZNRALCRO-HFOCMSHVSA-N. The full InChI is InChI=1S/C33H37F3N4O7/c1-38(2)21-12-18(14-40(15-32(34,35)36)13-16-8-6-5-7-9-16)26(41)23-19(21)10-17-11-20-25(39(3)4)28(43)24(31(37)46)30(45)33(20,47)29(44)22(17)27(23)42/h5-9,12,17,20,22,24-25,41,47H,10-11,13-15H2,1-4H3,(H2,37,46)/t17-,20-,22?,24?,25-,33-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aS)-9-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4S,4aS,5aR,12aS)-9-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 658.67 g/mol, XLogP of 1.50, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aS)-9-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91587820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).