(2S)-N-[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-methylazetidine-2-carboxamide;methanesulfonic acid

C28H37FN4O14S2 — CID 56949886

About (2S)-N-[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-methylazetidine-2-carboxamide;methanesulfonic acid

(2S)-N-[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-methylazetidine-2-carboxamide;methanesulfonic acid (PubChem CID 56949886) has the molecular formula C28H37FN4O14S2 and a molecular weight of 736.75 g/mol. Its IUPAC name is (2S)-N-[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-methylazetidine-2-carboxamide;methanesulfonic acid.

Molecular Properties

• Compound Name: (2S)-N-[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-methylazetidine-2-carboxamide;methanesulfonic acid
• PubChem CID: 56949886
• Molecular Formula: C28H37FN4O14S2
• Molecular Weight: 736.75 g/mol
• Exact Mass: 736.17
• IUPAC Name: (2S)-N-[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-methylazetidine-2-carboxamide;methanesulfonic acid
• 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)[C@@H]5CCN5C)cc(F)c4C[C@H]3C[C@@H]12.CS(=O)(=O)O.CS(=O)(=O)O
• InChI: InChI=1S/C26H29FN4O8.2CH4O3S/c1-30(2)18-11-7-9-6-10-12(27)8-13(29-25(38)14-4-5-31(14)3)19(32)16(10)20(33)15(9)22(35)26(11,39)23(36)17(21(18)34)24(28)37;2*1-5(2,3)4/h8-9,11,14,18,32-33,36,39H,4-7H2,1-3H3,(H2,28,37)(H,29,38);2*1H3,(H,2,3,4)/t9-,11-,14-,18-,26-;;/m0../s1
• InChIKey: SHMDTXHGIMKAEI-SPYUUUSNSA-N
• XLogP: -1.25
• TPSA: 302.47 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	736.75
LogP ≤ 5	-1.25
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-methylazetidine-2-carboxamide;methanesulfonic acid?

The IUPAC name of (2S)-N-[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-methylazetidine-2-carboxamide;methanesulfonic acid (CID 56949886) is (2S)-N-[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-methylazetidine-2-carboxamide;methanesulfonic acid.

What is the SMILES notation for (2S)-N-[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-methylazetidine-2-carboxamide;methanesulfonic acid?

The canonical SMILES for (2S)-N-[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-methylazetidine-2-carboxamide;methanesulfonic acid 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)[C@@H]5CCN5C)cc(F)c4C[C@H]3C[C@@H]12.CS(=O)(=O)O.CS(=O)(=O)O.

What is the InChIKey of (2S)-N-[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-methylazetidine-2-carboxamide;methanesulfonic acid?

The InChIKey is SHMDTXHGIMKAEI-SPYUUUSNSA-N. The full InChI is InChI=1S/C26H29FN4O8.2CH4O3S/c1-30(2)18-11-7-9-6-10-12(27)8-13(29-25(38)14-4-5-31(14)3)19(32)16(10)20(33)15(9)22(35)26(11,39)23(36)17(21(18)34)24(28)37;2*1-5(2,3)4/h8-9,11,14,18,32-33,36,39H,4-7H2,1-3H3,(H2,28,37)(H,29,38);2*1H3,(H,2,3,4)/t9-,11-,14-,18-,26-;;/m0../s1.

What are the key properties of (2S)-N-[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-methylazetidine-2-carboxamide;methanesulfonic acid?

(2S)-N-[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-methylazetidine-2-carboxamide;methanesulfonic acid has a molecular weight of 736.75 g/mol, XLogP of -1.25, 4 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-methylazetidine-2-carboxamide;methanesulfonic acid is sourced from PubChem (CID 56949886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).