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

C28H33FN4O8 — CID 59292998

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

(4S,4aS,5aR,6R,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-9-[(2-pyrrolidin-1-ylacetyl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 59292998) has the molecular formula C28H33FN4O8 and a molecular weight of 572.59 g/mol. Its IUPAC name is (4S,4aS,5aR,6R,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-9-[(2-pyrrolidin-1-ylacetyl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,6R,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-9-[(2-pyrrolidin-1-ylacetyl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 59292998
• Molecular Formula: C28H33FN4O8
• Molecular Weight: 572.59 g/mol
• Exact Mass: 572.23
• IUPAC Name: (4S,4aS,5aR,6R,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-9-[(2-pyrrolidin-1-ylacetyl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: C[C@H]1c2c(F)cc(NC(=O)CN3CCCC3)c(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]21
• InChI: InChI=1S/C28H33FN4O8/c1-11-12-8-13-21(32(2)3)24(37)20(27(30)40)26(39)28(13,41)25(38)18(12)23(36)19-17(11)14(29)9-15(22(19)35)31-16(34)10-33-6-4-5-7-33/h9,11-13,21,35-36,39,41H,4-8,10H2,1-3H3,(H2,30,40)(H,31,34)/t11-,12-,13+,21+,28+/m1/s1
• InChIKey: JCRQJECKSHSHNE-ACHXQLLHSA-N
• XLogP: 0.70
• 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	0.70
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,6R,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-9-[(2-pyrrolidin-1-ylacetyl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,6R,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-9-[(2-pyrrolidin-1-ylacetyl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 59292998) is (4S,4aS,5aR,6R,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-9-[(2-pyrrolidin-1-ylacetyl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

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

The canonical SMILES for (4S,4aS,5aR,6R,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-9-[(2-pyrrolidin-1-ylacetyl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is C[C@H]1c2c(F)cc(NC(=O)CN3CCCC3)c(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]21.

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

The InChIKey is JCRQJECKSHSHNE-ACHXQLLHSA-N. The full InChI is InChI=1S/C28H33FN4O8/c1-11-12-8-13-21(32(2)3)24(37)20(27(30)40)26(39)28(13,41)25(38)18(12)23(36)19-17(11)14(29)9-15(22(19)35)31-16(34)10-33-6-4-5-7-33/h9,11-13,21,35-36,39,41H,4-8,10H2,1-3H3,(H2,30,40)(H,31,34)/t11-,12-,13+,21+,28+/m1/s1.

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

(4S,4aS,5aR,6R,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-9-[(2-pyrrolidin-1-ylacetyl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 572.59 g/mol, XLogP of 0.70, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,6R,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-9-[(2-pyrrolidin-1-ylacetyl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 59292998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).