(1S,4R,6S,7Z,14R,18R)-18-(3-fluorophenanthridin-6-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[(3S)-4,4,4-trifluoro-3-hydroxy-2-oxobutyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C40H43F4N3O8S — CID 148754529

About (1S,4R,6S,7Z,14R,18R)-18-(3-fluorophenanthridin-6-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[(3S)-4,4,4-trifluoro-3-hydroxy-2-oxobutyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,7Z,14R,18R)-18-(3-fluorophenanthridin-6-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[(3S)-4,4,4-trifluoro-3-hydroxy-2-oxobutyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 148754529) has the molecular formula C40H43F4N3O8S and a molecular weight of 801.86 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14R,18R)-18-(3-fluorophenanthridin-6-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[(3S)-4,4,4-trifluoro-3-hydroxy-2-oxobutyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6S,7Z,14R,18R)-18-(3-fluorophenanthridin-6-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[(3S)-4,4,4-trifluoro-3-hydroxy-2-oxobutyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 148754529
• Molecular Formula: C40H43F4N3O8S
• Molecular Weight: 801.86 g/mol
• Exact Mass: 801.27
• IUPAC Name: (1S,4R,6S,7Z,14R,18R)-18-(3-fluorophenanthridin-6-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[(3S)-4,4,4-trifluoro-3-hydroxy-2-oxobutyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: CC1(S(=O)(=O)NC(=O)[C@]23CC(=O)[C@@H]4C[C@@H](Oc5nc6cc(F)ccc6c6ccccc56)CN4C(=O)[C@@H](CC(=O)[C@H](O)C(F)(F)F)CCCCC/C=C\[C@@H]2C3)CC1
• InChI: InChI=1S/C40H43F4N3O8S/c1-38(15-16-38)56(53,54)46-37(52)39-20-24(39)10-6-4-2-3-5-9-23(17-32(48)34(50)40(42,43)44)36(51)47-22-26(19-31(47)33(49)21-39)55-35-29-12-8-7-11-27(29)28-14-13-25(41)18-30(28)45-35/h6-8,10-14,18,23-24,26,31,34,50H,2-5,9,15-17,19-22H2,1H3,(H,46,52)/b10-6-/t23-,24-,26-,31+,34+,39-/m1/s1
• InChIKey: OFISKFKCHRJXBP-LWRMHMEASA-N
• XLogP: 5.86
• TPSA: 160.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.86
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
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,14R,18R)-18-(3-fluorophenanthridin-6-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[(3S)-4,4,4-trifluoro-3-hydroxy-2-oxobutyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6S,7Z,14R,18R)-18-(3-fluorophenanthridin-6-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[(3S)-4,4,4-trifluoro-3-hydroxy-2-oxobutyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 148754529) is (1S,4R,6S,7Z,14R,18R)-18-(3-fluorophenanthridin-6-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[(3S)-4,4,4-trifluoro-3-hydroxy-2-oxobutyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,4R,6S,7Z,14R,18R)-18-(3-fluorophenanthridin-6-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[(3S)-4,4,4-trifluoro-3-hydroxy-2-oxobutyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6S,7Z,14R,18R)-18-(3-fluorophenanthridin-6-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[(3S)-4,4,4-trifluoro-3-hydroxy-2-oxobutyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is CC1(S(=O)(=O)NC(=O)[C@]23CC(=O)[C@@H]4C[C@@H](Oc5nc6cc(F)ccc6c6ccccc56)CN4C(=O)[C@@H](CC(=O)[C@H](O)C(F)(F)F)CCCCC/C=C\[C@@H]2C3)CC1.

What is the InChIKey of (1S,4R,6S,7Z,14R,18R)-18-(3-fluorophenanthridin-6-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[(3S)-4,4,4-trifluoro-3-hydroxy-2-oxobutyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is OFISKFKCHRJXBP-LWRMHMEASA-N. The full InChI is InChI=1S/C40H43F4N3O8S/c1-38(15-16-38)56(53,54)46-37(52)39-20-24(39)10-6-4-2-3-5-9-23(17-32(48)34(50)40(42,43)44)36(51)47-22-26(19-31(47)33(49)21-39)55-35-29-12-8-7-11-27(29)28-14-13-25(41)18-30(28)45-35/h6-8,10-14,18,23-24,26,31,34,50H,2-5,9,15-17,19-22H2,1H3,(H,46,52)/b10-6-/t23-,24-,26-,31+,34+,39-/m1/s1.

What are the key properties of (1S,4R,6S,7Z,14R,18R)-18-(3-fluorophenanthridin-6-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[(3S)-4,4,4-trifluoro-3-hydroxy-2-oxobutyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4R,6S,7Z,14R,18R)-18-(3-fluorophenanthridin-6-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[(3S)-4,4,4-trifluoro-3-hydroxy-2-oxobutyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 801.86 g/mol, XLogP of 5.86, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,14R,18R)-18-(3-fluorophenanthridin-6-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[(3S)-4,4,4-trifluoro-3-hydroxy-2-oxobutyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 148754529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).