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

C33H33F3N2O7 — CID 126598045

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

(4aS,12aR)-8-[[cyclopropylmethyl(2-phenylethyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 126598045) has the molecular formula C33H33F3N2O7 and a molecular weight of 626.63 g/mol. Its IUPAC name is (4aS,12aR)-8-[[cyclopropylmethyl(2-phenylethyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aS,12aR)-8-[[cyclopropylmethyl(2-phenylethyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 126598045
• Molecular Formula: C33H33F3N2O7
• Molecular Weight: 626.63 g/mol
• Exact Mass: 626.22
• IUPAC Name: (4aS,12aR)-8-[[cyclopropylmethyl(2-phenylethyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: NC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cc(CN(CCc5ccccc5)CC5CC5)c(C(F)(F)F)c4CC3C[C@H]2CC1=O
• InChI: InChI=1S/C33H33F3N2O7/c34-33(35,36)27-19(15-38(14-17-6-7-17)9-8-16-4-2-1-3-5-16)12-22(39)25-21(27)11-18-10-20-13-23(40)26(31(37)44)30(43)32(20,45)29(42)24(18)28(25)41/h1-5,12,17-18,20,39,41,43,45H,6-11,13-15H2,(H2,37,44)/t18?,20-,32-/m0/s1
• InChIKey: ADCWRRCXUSRIPG-ZMCMMXAFSA-N
• XLogP: 3.90
• TPSA: 161.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.63
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4aS,12aR)-8-[[cyclopropylmethyl(2-phenylethyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 126598045) is (4aS,12aR)-8-[[cyclopropylmethyl(2-phenylethyl)amino]methyl]-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 (4aS,12aR)-8-[[cyclopropylmethyl(2-phenylethyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4aS,12aR)-8-[[cyclopropylmethyl(2-phenylethyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is NC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cc(CN(CCc5ccccc5)CC5CC5)c(C(F)(F)F)c4CC3C[C@H]2CC1=O.

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

The InChIKey is ADCWRRCXUSRIPG-ZMCMMXAFSA-N. The full InChI is InChI=1S/C33H33F3N2O7/c34-33(35,36)27-19(15-38(14-17-6-7-17)9-8-16-4-2-1-3-5-16)12-22(39)25-21(27)11-18-10-20-13-23(40)26(31(37)44)30(43)32(20,45)29(42)24(18)28(25)41/h1-5,12,17-18,20,39,41,43,45H,6-11,13-15H2,(H2,37,44)/t18?,20-,32-/m0/s1.

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

(4aS,12aR)-8-[[cyclopropylmethyl(2-phenylethyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 626.63 g/mol, XLogP of 3.90, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,12aR)-8-[[cyclopropylmethyl(2-phenylethyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 126598045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).