[(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yl)oxy]-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid

C39H50FN5O10S — CID 118415768

About [(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yl)oxy]-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid

[(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yl)oxy]-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid (PubChem CID 118415768) has the molecular formula C39H50FN5O10S and a molecular weight of 799.92 g/mol. Its IUPAC name is [(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yl)oxy]-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid.

Molecular Properties

• Compound Name: [(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yl)oxy]-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid
• PubChem CID: 118415768
• Molecular Formula: C39H50FN5O10S
• Molecular Weight: 799.92 g/mol
• Exact Mass: 799.33
• IUPAC Name: [(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yl)oxy]-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid
• SMILES: CC[C@@H]1C[C@@H](C)CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(CF)CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc4c(c5cc(OC)ccc35)CCCO4)CN2C(=O)[C@H]1NC(=O)O
• InChI: InChI=1S/C39H50FN5O10S/c1-4-23-16-22(2)8-5-6-9-24-19-39(24,36(48)44-56(51,52)38(21-40)13-14-38)43-32(46)30-18-26(20-45(30)35(47)31(23)41-37(49)50)55-34-28-12-11-25(53-3)17-29(28)27-10-7-15-54-33(27)42-34/h6,9,11-12,17,22-24,26,30-31,41H,4-5,7-8,10,13-16,18-21H2,1-3H3,(H,43,46)(H,44,48)(H,49,50)/b9-6-/t22-,23+,24+,26+,30-,31-,39+/m0/s1
• InChIKey: CKHZCBLDJFYQKU-KYAYFZHTSA-N
• XLogP: 3.78
• TPSA: 202.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	799.92
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yl)oxy]-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?

The IUPAC name of [(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yl)oxy]-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid (CID 118415768) is [(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yl)oxy]-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid.

What is the SMILES notation for [(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yl)oxy]-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?

The canonical SMILES for [(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yl)oxy]-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid is CC[C@@H]1C[C@@H](C)CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(CF)CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc4c(c5cc(OC)ccc35)CCCO4)CN2C(=O)[C@H]1NC(=O)O.

What is the InChIKey of [(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yl)oxy]-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?

The InChIKey is CKHZCBLDJFYQKU-KYAYFZHTSA-N. The full InChI is InChI=1S/C39H50FN5O10S/c1-4-23-16-22(2)8-5-6-9-24-19-39(24,36(48)44-56(51,52)38(21-40)13-14-38)43-32(46)30-18-26(20-45(30)35(47)31(23)41-37(49)50)55-34-28-12-11-25(53-3)17-29(28)27-10-7-15-54-33(27)42-34/h6,9,11-12,17,22-24,26,30-31,41H,4-5,7-8,10,13-16,18-21H2,1-3H3,(H,43,46)(H,44,48)(H,49,50)/b9-6-/t22-,23+,24+,26+,30-,31-,39+/m0/s1.

What are the key properties of [(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yl)oxy]-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?

[(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yl)oxy]-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid has a molecular weight of 799.92 g/mol, XLogP of 3.78, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yl)oxy]-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid is sourced from PubChem (CID 118415768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).