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

C27H28F3N3O8 — CID 126598278

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

(4aS,12aR)-8-[[(3R)-3-acetamidopyrrolidin-1-yl]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 126598278) has the molecular formula C27H28F3N3O8 and a molecular weight of 579.53 g/mol. Its IUPAC name is (4aS,12aR)-8-[[(3R)-3-acetamidopyrrolidin-1-yl]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-[[(3R)-3-acetamidopyrrolidin-1-yl]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 126598278
• Molecular Formula: C27H28F3N3O8
• Molecular Weight: 579.53 g/mol
• Exact Mass: 579.18
• IUPAC Name: (4aS,12aR)-8-[[(3R)-3-acetamidopyrrolidin-1-yl]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CC(=O)N[C@@H]1CCN(Cc2cc(O)c3c(c2C(F)(F)F)CC2C[C@H]4CC(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)C1
• InChI: InChI=1S/C27H28F3N3O8/c1-10(34)32-14-2-3-33(9-14)8-12-6-16(35)19-15(21(12)27(28,29)30)5-11-4-13-7-17(36)20(25(31)40)24(39)26(13,41)23(38)18(11)22(19)37/h6,11,13-14,35,37,39,41H,2-5,7-9H2,1H3,(H2,31,40)(H,32,34)/t11?,13-,14+,26-/m0/s1
• InChIKey: LKHXMUXMEKBMGK-UUORUXBZSA-N
• XLogP: 1.15
• TPSA: 190.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.53
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	6
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 (4aS,12aR)-8-[[(3R)-3-acetamidopyrrolidin-1-yl]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-[[(3R)-3-acetamidopyrrolidin-1-yl]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 126598278) is (4aS,12aR)-8-[[(3R)-3-acetamidopyrrolidin-1-yl]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-[[(3R)-3-acetamidopyrrolidin-1-yl]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-[[(3R)-3-acetamidopyrrolidin-1-yl]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CC(=O)N[C@@H]1CCN(Cc2cc(O)c3c(c2C(F)(F)F)CC2C[C@H]4CC(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)C1.

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

The InChIKey is LKHXMUXMEKBMGK-UUORUXBZSA-N. The full InChI is InChI=1S/C27H28F3N3O8/c1-10(34)32-14-2-3-33(9-14)8-12-6-16(35)19-15(21(12)27(28,29)30)5-11-4-13-7-17(36)20(25(31)40)24(39)26(13,41)23(38)18(11)22(19)37/h6,11,13-14,35,37,39,41H,2-5,7-9H2,1H3,(H2,31,40)(H,32,34)/t11?,13-,14+,26-/m0/s1.

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

(4aS,12aR)-8-[[(3R)-3-acetamidopyrrolidin-1-yl]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 579.53 g/mol, XLogP of 1.15, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,12aR)-8-[[(3R)-3-acetamidopyrrolidin-1-yl]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 126598278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).