(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-5a-methyl-3,12-dioxo-9-[(2-pyrrolidin-1-ylacetyl)amino]-4,4a,5,6-tetrahydrotetracene-2-carboxamide

C28H33FN4O8 — CID 54742791

About (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-5a-methyl-3,12-dioxo-9-[(2-pyrrolidin-1-ylacetyl)amino]-4,4a,5,6-tetrahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-5a-methyl-3,12-dioxo-9-[(2-pyrrolidin-1-ylacetyl)amino]-4,4a,5,6-tetrahydrotetracene-2-carboxamide (PubChem CID 54742791) has the molecular formula C28H33FN4O8 and a molecular weight of 572.59 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-5a-methyl-3,12-dioxo-9-[(2-pyrrolidin-1-ylacetyl)amino]-4,4a,5,6-tetrahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-5a-methyl-3,12-dioxo-9-[(2-pyrrolidin-1-ylacetyl)amino]-4,4a,5,6-tetrahydrotetracene-2-carboxamide
• PubChem CID: 54742791
• Molecular Formula: C28H33FN4O8
• Molecular Weight: 572.59 g/mol
• Exact Mass: 572.23
• IUPAC Name: (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-5a-methyl-3,12-dioxo-9-[(2-pyrrolidin-1-ylacetyl)amino]-4,4a,5,6-tetrahydrotetracene-2-carboxamide
• SMILES: CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(NC(=O)CN5CCCC5)cc(F)c4C[C@@]3(C)C[C@@H]12
• InChI: InChI=1S/C28H33FN4O8/c1-27-9-12-14(29)8-15(31-16(34)11-33-6-4-5-7-33)21(35)17(12)22(36)19(27)25(39)28(41)13(10-27)20(32(2)3)23(37)18(24(28)38)26(30)40/h8,13,20,35-36,38,41H,4-7,9-11H2,1-3H3,(H2,30,40)(H,31,34)/t13-,20-,27-,28+/m0/s1
• InChIKey: NKOJEHCXEAMBKS-LOWRRQGLSA-N
• XLogP: 0.53
• TPSA: 193.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.59
LogP ≤ 5	0.53
H-Bond Donors ≤ 5	6
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 (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-5a-methyl-3,12-dioxo-9-[(2-pyrrolidin-1-ylacetyl)amino]-4,4a,5,6-tetrahydrotetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-5a-methyl-3,12-dioxo-9-[(2-pyrrolidin-1-ylacetyl)amino]-4,4a,5,6-tetrahydrotetracene-2-carboxamide (CID 54742791) is (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-5a-methyl-3,12-dioxo-9-[(2-pyrrolidin-1-ylacetyl)amino]-4,4a,5,6-tetrahydrotetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-5a-methyl-3,12-dioxo-9-[(2-pyrrolidin-1-ylacetyl)amino]-4,4a,5,6-tetrahydrotetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-5a-methyl-3,12-dioxo-9-[(2-pyrrolidin-1-ylacetyl)amino]-4,4a,5,6-tetrahydrotetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(NC(=O)CN5CCCC5)cc(F)c4C[C@@]3(C)C[C@@H]12.

What is the InChIKey of (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-5a-methyl-3,12-dioxo-9-[(2-pyrrolidin-1-ylacetyl)amino]-4,4a,5,6-tetrahydrotetracene-2-carboxamide?

The InChIKey is NKOJEHCXEAMBKS-LOWRRQGLSA-N. The full InChI is InChI=1S/C28H33FN4O8/c1-27-9-12-14(29)8-15(31-16(34)11-33-6-4-5-7-33)21(35)17(12)22(36)19(27)25(39)28(41)13(10-27)20(32(2)3)23(37)18(24(28)38)26(30)40/h8,13,20,35-36,38,41H,4-7,9-11H2,1-3H3,(H2,30,40)(H,31,34)/t13-,20-,27-,28+/m0/s1.

What are the key properties of (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-5a-methyl-3,12-dioxo-9-[(2-pyrrolidin-1-ylacetyl)amino]-4,4a,5,6-tetrahydrotetracene-2-carboxamide?

(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-5a-methyl-3,12-dioxo-9-[(2-pyrrolidin-1-ylacetyl)amino]-4,4a,5,6-tetrahydrotetracene-2-carboxamide has a molecular weight of 572.59 g/mol, XLogP of 0.53, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-5a-methyl-3,12-dioxo-9-[(2-pyrrolidin-1-ylacetyl)amino]-4,4a,5,6-tetrahydrotetracene-2-carboxamide is sourced from PubChem (CID 54742791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).