[(1S,4R,6S,7Z,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-(furan-2-ylmethyl)phosphinic acid

C46H57N4O9PS — CID 123438388

About [(1S,4R,6S,7Z,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-(furan-2-ylmethyl)phosphinic acid

[(1S,4R,6S,7Z,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-(furan-2-ylmethyl)phosphinic acid (PubChem CID 123438388) has the molecular formula C46H57N4O9PS and a molecular weight of 873.02 g/mol. Its IUPAC name is [(1S,4R,6S,7Z,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-(furan-2-ylmethyl)phosphinic acid.

Molecular Properties

• Compound Name: [(1S,4R,6S,7Z,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-(furan-2-ylmethyl)phosphinic acid
• PubChem CID: 123438388
• Molecular Formula: C46H57N4O9PS
• Molecular Weight: 873.02 g/mol
• Exact Mass: 872.36
• IUPAC Name: [(1S,4R,6S,7Z,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-(furan-2-ylmethyl)phosphinic acid
• SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(P(=O)(O)Cc6ccco6)C[C@H]5/C=C\CCCCC[C@H](CC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1
• InChI: InChI=1S/C46H57N4O9PS/c1-29(2)47-45-49-39(28-61-45)38-23-42(36-18-17-33(56-3)21-37(36)48-38)58-35-22-40-41(51)25-46(60(54,55)27-34-16-11-19-57-34)24-31(46)13-8-6-4-5-7-12-30(44(53)50(40)26-35)20-43(52)59-32-14-9-10-15-32/h8,11,13,16-19,21,23,28-32,35,40H,4-7,9-10,12,14-15,20,22,24-27H2,1-3H3,(H,47,49)(H,54,55)/b13-8-/t30-,31-,35-,40+,46-/m1/s1
• InChIKey: YZXNIBIFHRFZSJ-NAKGHJCFSA-N
• XLogP: 9.33
• TPSA: 170.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	873.02
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6S,7Z,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-(furan-2-ylmethyl)phosphinic acid?

The IUPAC name of [(1S,4R,6S,7Z,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-(furan-2-ylmethyl)phosphinic acid (CID 123438388) is [(1S,4R,6S,7Z,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-(furan-2-ylmethyl)phosphinic acid.

What is the SMILES notation for [(1S,4R,6S,7Z,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-(furan-2-ylmethyl)phosphinic acid?

The canonical SMILES for [(1S,4R,6S,7Z,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-(furan-2-ylmethyl)phosphinic acid is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(P(=O)(O)Cc6ccco6)C[C@H]5/C=C\CCCCC[C@H](CC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1.

What is the InChIKey of [(1S,4R,6S,7Z,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-(furan-2-ylmethyl)phosphinic acid?

The InChIKey is YZXNIBIFHRFZSJ-NAKGHJCFSA-N. The full InChI is InChI=1S/C46H57N4O9PS/c1-29(2)47-45-49-39(28-61-45)38-23-42(36-18-17-33(56-3)21-37(36)48-38)58-35-22-40-41(51)25-46(60(54,55)27-34-16-11-19-57-34)24-31(46)13-8-6-4-5-7-12-30(44(53)50(40)26-35)20-43(52)59-32-14-9-10-15-32/h8,11,13,16-19,21,23,28-32,35,40H,4-7,9-10,12,14-15,20,22,24-27H2,1-3H3,(H,47,49)(H,54,55)/b13-8-/t30-,31-,35-,40+,46-/m1/s1.

What are the key properties of [(1S,4R,6S,7Z,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-(furan-2-ylmethyl)phosphinic acid?

[(1S,4R,6S,7Z,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-(furan-2-ylmethyl)phosphinic acid has a molecular weight of 873.02 g/mol, XLogP of 9.33, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6S,7Z,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-(furan-2-ylmethyl)phosphinic acid is sourced from PubChem (CID 123438388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).