(4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[3-(trifluoromethyl)pentyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C27H31F3N2O7 — CID 161399001

About (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[3-(trifluoromethyl)pentyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[3-(trifluoromethyl)pentyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 161399001) has the molecular formula C27H31F3N2O7 and a molecular weight of 552.55 g/mol. Its IUPAC name is (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[3-(trifluoromethyl)pentyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[3-(trifluoromethyl)pentyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 161399001
• Molecular Formula: C27H31F3N2O7
• Molecular Weight: 552.55 g/mol
• Exact Mass: 552.21
• IUPAC Name: (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[3-(trifluoromethyl)pentyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CCC(CCc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C[C@@H]3C[C@@H]1C2)C(F)(F)F
• InChI: InChI=1S/C27H31F3N2O7/c1-4-13(27(28,29)30)6-5-11-9-16(32(2)3)15-8-12-7-14-10-17(33)20(25(31)38)24(37)26(14,39)23(36)18(12)22(35)19(15)21(11)34/h9,12-14,34-35,37,39H,4-8,10H2,1-3H3,(H2,31,38)/t12-,13?,14+,26+/m1/s1
• InChIKey: AHZWXLZGSHRSAV-SPENXHETSA-N
• XLogP: 3.01
• TPSA: 161.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.55
LogP ≤ 5	3.01
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,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[3-(trifluoromethyl)pentyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[3-(trifluoromethyl)pentyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 161399001) is (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[3-(trifluoromethyl)pentyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[3-(trifluoromethyl)pentyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[3-(trifluoromethyl)pentyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CCC(CCc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C[C@@H]3C[C@@H]1C2)C(F)(F)F.

What is the InChIKey of (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[3-(trifluoromethyl)pentyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is AHZWXLZGSHRSAV-SPENXHETSA-N. The full InChI is InChI=1S/C27H31F3N2O7/c1-4-13(27(28,29)30)6-5-11-9-16(32(2)3)15-8-12-7-14-10-17(33)20(25(31)38)24(37)26(14,39)23(36)18(12)22(35)19(15)21(11)34/h9,12-14,34-35,37,39H,4-8,10H2,1-3H3,(H2,31,38)/t12-,13?,14+,26+/m1/s1.

What are the key properties of (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[3-(trifluoromethyl)pentyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[3-(trifluoromethyl)pentyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 552.55 g/mol, XLogP of 3.01, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[3-(trifluoromethyl)pentyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 161399001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).