(1S,4R,6S,7Z,14S,18R)-N-butan-2-ylsulfonyl-18-(7-fluorophenanthridin-6-yl)oxy-14-[(5-methylfuran-2-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C41H46FN5O8S — CID 71041817

About (1S,4R,6S,7Z,14S,18R)-N-butan-2-ylsulfonyl-18-(7-fluorophenanthridin-6-yl)oxy-14-[(5-methylfuran-2-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,7Z,14S,18R)-N-butan-2-ylsulfonyl-18-(7-fluorophenanthridin-6-yl)oxy-14-[(5-methylfuran-2-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 71041817) has the molecular formula C41H46FN5O8S and a molecular weight of 787.91 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14S,18R)-N-butan-2-ylsulfonyl-18-(7-fluorophenanthridin-6-yl)oxy-14-[(5-methylfuran-2-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6S,7Z,14S,18R)-N-butan-2-ylsulfonyl-18-(7-fluorophenanthridin-6-yl)oxy-14-[(5-methylfuran-2-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 71041817
• Molecular Formula: C41H46FN5O8S
• Molecular Weight: 787.91 g/mol
• Exact Mass: 787.31
• IUPAC Name: (1S,4R,6S,7Z,14S,18R)-N-butan-2-ylsulfonyl-18-(7-fluorophenanthridin-6-yl)oxy-14-[(5-methylfuran-2-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: CCC(C)S(=O)(=O)NC(=O)[C@@]12C[C@H]1/C=C\CCCCC[C@H](NC(=O)c1ccc(C)o1)C(=O)N1C[C@H](Oc3nc4ccccc4c4cccc(F)c34)C[C@H]1C(=O)N2
• InChI: InChI=1S/C41H46FN5O8S/c1-4-25(3)56(52,53)46-40(51)41-22-26(41)13-8-6-5-7-9-18-32(43-37(49)34-20-19-24(2)54-34)39(50)47-23-27(21-33(47)36(48)45-41)55-38-35-29(15-12-16-30(35)42)28-14-10-11-17-31(28)44-38/h8,10-17,19-20,25-27,32-33H,4-7,9,18,21-23H2,1-3H3,(H,43,49)(H,45,48)(H,46,51)/b13-8-/t25?,26-,27-,32+,33+,41-/m1/s1
• InChIKey: LGWPGGVBHQPNAK-YLDZXYHPSA-N
• XLogP: 5.22
• TPSA: 177.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.91
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,14S,18R)-N-butan-2-ylsulfonyl-18-(7-fluorophenanthridin-6-yl)oxy-14-[(5-methylfuran-2-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6S,7Z,14S,18R)-N-butan-2-ylsulfonyl-18-(7-fluorophenanthridin-6-yl)oxy-14-[(5-methylfuran-2-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 71041817) is (1S,4R,6S,7Z,14S,18R)-N-butan-2-ylsulfonyl-18-(7-fluorophenanthridin-6-yl)oxy-14-[(5-methylfuran-2-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,4R,6S,7Z,14S,18R)-N-butan-2-ylsulfonyl-18-(7-fluorophenanthridin-6-yl)oxy-14-[(5-methylfuran-2-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6S,7Z,14S,18R)-N-butan-2-ylsulfonyl-18-(7-fluorophenanthridin-6-yl)oxy-14-[(5-methylfuran-2-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is CCC(C)S(=O)(=O)NC(=O)[C@@]12C[C@H]1/C=C\CCCCC[C@H](NC(=O)c1ccc(C)o1)C(=O)N1C[C@H](Oc3nc4ccccc4c4cccc(F)c34)C[C@H]1C(=O)N2.

What is the InChIKey of (1S,4R,6S,7Z,14S,18R)-N-butan-2-ylsulfonyl-18-(7-fluorophenanthridin-6-yl)oxy-14-[(5-methylfuran-2-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is LGWPGGVBHQPNAK-YLDZXYHPSA-N. The full InChI is InChI=1S/C41H46FN5O8S/c1-4-25(3)56(52,53)46-40(51)41-22-26(41)13-8-6-5-7-9-18-32(43-37(49)34-20-19-24(2)54-34)39(50)47-23-27(21-33(47)36(48)45-41)55-38-35-29(15-12-16-30(35)42)28-14-10-11-17-31(28)44-38/h8,10-17,19-20,25-27,32-33H,4-7,9,18,21-23H2,1-3H3,(H,43,49)(H,45,48)(H,46,51)/b13-8-/t25?,26-,27-,32+,33+,41-/m1/s1.

What are the key properties of (1S,4R,6S,7Z,14S,18R)-N-butan-2-ylsulfonyl-18-(7-fluorophenanthridin-6-yl)oxy-14-[(5-methylfuran-2-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4R,6S,7Z,14S,18R)-N-butan-2-ylsulfonyl-18-(7-fluorophenanthridin-6-yl)oxy-14-[(5-methylfuran-2-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 787.91 g/mol, XLogP of 5.22, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,14S,18R)-N-butan-2-ylsulfonyl-18-(7-fluorophenanthridin-6-yl)oxy-14-[(5-methylfuran-2-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 71041817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).