(4R,4aS,5aR,12aR)-4-amino-9-[[2-[ethyl(methyl)amino]acetyl]amino]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C24H27FN4O8 — CID 167336042

About (4R,4aS,5aR,12aR)-4-amino-9-[[2-[ethyl(methyl)amino]acetyl]amino]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4R,4aS,5aR,12aR)-4-amino-9-[[2-[ethyl(methyl)amino]acetyl]amino]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 167336042) has the molecular formula C24H27FN4O8 and a molecular weight of 518.50 g/mol. Its IUPAC name is (4R,4aS,5aR,12aR)-4-amino-9-[[2-[ethyl(methyl)amino]acetyl]amino]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4R,4aS,5aR,12aR)-4-amino-9-[[2-[ethyl(methyl)amino]acetyl]amino]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 167336042
• Molecular Formula: C24H27FN4O8
• Molecular Weight: 518.50 g/mol
• Exact Mass: 518.18
• IUPAC Name: (4R,4aS,5aR,12aR)-4-amino-9-[[2-[ethyl(methyl)amino]acetyl]amino]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CCN(C)CC(=O)Nc1cc(F)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@H](N)[C@@H]3C[C@@H]1C2
• InChI: InChI=1S/C24H27FN4O8/c1-3-29(2)7-13(30)28-12-6-11(25)9-4-8-5-10-17(26)20(33)16(23(27)36)22(35)24(10,37)21(34)14(8)19(32)15(9)18(12)31/h6,8,10,17,31-32,35,37H,3-5,7,26H2,1-2H3,(H2,27,36)(H,28,30)/t8-,10-,17+,24-/m0/s1
• InChIKey: GUZMHPCWLFCAEH-ZRUMIJPVSA-N
• XLogP: -0.61
• TPSA: 216.51 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.50
LogP ≤ 5	-0.61
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,5aR,12aR)-4-amino-9-[[2-[ethyl(methyl)amino]acetyl]amino]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4R,4aS,5aR,12aR)-4-amino-9-[[2-[ethyl(methyl)amino]acetyl]amino]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 167336042) is (4R,4aS,5aR,12aR)-4-amino-9-[[2-[ethyl(methyl)amino]acetyl]amino]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4R,4aS,5aR,12aR)-4-amino-9-[[2-[ethyl(methyl)amino]acetyl]amino]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4R,4aS,5aR,12aR)-4-amino-9-[[2-[ethyl(methyl)amino]acetyl]amino]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CCN(C)CC(=O)Nc1cc(F)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@H](N)[C@@H]3C[C@@H]1C2.

What is the InChIKey of (4R,4aS,5aR,12aR)-4-amino-9-[[2-[ethyl(methyl)amino]acetyl]amino]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is GUZMHPCWLFCAEH-ZRUMIJPVSA-N. The full InChI is InChI=1S/C24H27FN4O8/c1-3-29(2)7-13(30)28-12-6-11(25)9-4-8-5-10-17(26)20(33)16(23(27)36)22(35)24(10,37)21(34)14(8)19(32)15(9)18(12)31/h6,8,10,17,31-32,35,37H,3-5,7,26H2,1-2H3,(H2,27,36)(H,28,30)/t8-,10-,17+,24-/m0/s1.

What are the key properties of (4R,4aS,5aR,12aR)-4-amino-9-[[2-[ethyl(methyl)amino]acetyl]amino]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4R,4aS,5aR,12aR)-4-amino-9-[[2-[ethyl(methyl)amino]acetyl]amino]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 518.50 g/mol, XLogP of -0.61, 5 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aS,5aR,12aR)-4-amino-9-[[2-[ethyl(methyl)amino]acetyl]amino]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 167336042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).