(1S,4R,6S,7Z,11S,13R,14S,18R)-N-cyclopropylsulfonyl-14-[3-(dimethylamino)-2,3-dioxopropyl]-18-(3-ethyl-4-oxophthalazin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C39H51N5O9S — CID 159362975

About (1S,4R,6S,7Z,11S,13R,14S,18R)-N-cyclopropylsulfonyl-14-[3-(dimethylamino)-2,3-dioxopropyl]-18-(3-ethyl-4-oxophthalazin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,7Z,11S,13R,14S,18R)-N-cyclopropylsulfonyl-14-[3-(dimethylamino)-2,3-dioxopropyl]-18-(3-ethyl-4-oxophthalazin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 159362975) has the molecular formula C39H51N5O9S and a molecular weight of 765.93 g/mol. Its IUPAC name is (1S,4R,6S,7Z,11S,13R,14S,18R)-N-cyclopropylsulfonyl-14-[3-(dimethylamino)-2,3-dioxopropyl]-18-(3-ethyl-4-oxophthalazin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6S,7Z,11S,13R,14S,18R)-N-cyclopropylsulfonyl-14-[3-(dimethylamino)-2,3-dioxopropyl]-18-(3-ethyl-4-oxophthalazin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 159362975
• Molecular Formula: C39H51N5O9S
• Molecular Weight: 765.93 g/mol
• Exact Mass: 765.34
• IUPAC Name: (1S,4R,6S,7Z,11S,13R,14S,18R)-N-cyclopropylsulfonyl-14-[3-(dimethylamino)-2,3-dioxopropyl]-18-(3-ethyl-4-oxophthalazin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: CCn1nc(O[C@@H]2C[C@H]3C(=O)C[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C\CC[C@H](C)C[C@@H](C)[C@H](CC(=O)C(=O)N(C)C)C(=O)N3C2)c2ccccc2c1=O
• InChI: InChI=1S/C39H51N5O9S/c1-6-44-36(48)29-14-10-9-13-28(29)34(40-44)53-26-18-31-33(46)21-39(38(50)41-54(51,52)27-15-16-27)20-25(39)12-8-7-11-23(2)17-24(3)30(35(47)43(31)22-26)19-32(45)37(49)42(4)5/h8-10,12-14,23-27,30-31H,6-7,11,15-22H2,1-5H3,(H,41,50)/b12-8-/t23-,24+,25+,26+,30-,31-,39+/m0/s1
• InChIKey: UHPNUXSCCCBJNU-LEKHMJRESA-N
• XLogP: 3.01
• TPSA: 182.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.93
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,11S,13R,14S,18R)-N-cyclopropylsulfonyl-14-[3-(dimethylamino)-2,3-dioxopropyl]-18-(3-ethyl-4-oxophthalazin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6S,7Z,11S,13R,14S,18R)-N-cyclopropylsulfonyl-14-[3-(dimethylamino)-2,3-dioxopropyl]-18-(3-ethyl-4-oxophthalazin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 159362975) is (1S,4R,6S,7Z,11S,13R,14S,18R)-N-cyclopropylsulfonyl-14-[3-(dimethylamino)-2,3-dioxopropyl]-18-(3-ethyl-4-oxophthalazin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,4R,6S,7Z,11S,13R,14S,18R)-N-cyclopropylsulfonyl-14-[3-(dimethylamino)-2,3-dioxopropyl]-18-(3-ethyl-4-oxophthalazin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6S,7Z,11S,13R,14S,18R)-N-cyclopropylsulfonyl-14-[3-(dimethylamino)-2,3-dioxopropyl]-18-(3-ethyl-4-oxophthalazin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is CCn1nc(O[C@@H]2C[C@H]3C(=O)C[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C\CC[C@H](C)C[C@@H](C)[C@H](CC(=O)C(=O)N(C)C)C(=O)N3C2)c2ccccc2c1=O.

What is the InChIKey of (1S,4R,6S,7Z,11S,13R,14S,18R)-N-cyclopropylsulfonyl-14-[3-(dimethylamino)-2,3-dioxopropyl]-18-(3-ethyl-4-oxophthalazin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is UHPNUXSCCCBJNU-LEKHMJRESA-N. The full InChI is InChI=1S/C39H51N5O9S/c1-6-44-36(48)29-14-10-9-13-28(29)34(40-44)53-26-18-31-33(46)21-39(38(50)41-54(51,52)27-15-16-27)20-25(39)12-8-7-11-23(2)17-24(3)30(35(47)43(31)22-26)19-32(45)37(49)42(4)5/h8-10,12-14,23-27,30-31H,6-7,11,15-22H2,1-5H3,(H,41,50)/b12-8-/t23-,24+,25+,26+,30-,31-,39+/m0/s1.

What are the key properties of (1S,4R,6S,7Z,11S,13R,14S,18R)-N-cyclopropylsulfonyl-14-[3-(dimethylamino)-2,3-dioxopropyl]-18-(3-ethyl-4-oxophthalazin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4R,6S,7Z,11S,13R,14S,18R)-N-cyclopropylsulfonyl-14-[3-(dimethylamino)-2,3-dioxopropyl]-18-(3-ethyl-4-oxophthalazin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 765.93 g/mol, XLogP of 3.01, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,11S,13R,14S,18R)-N-cyclopropylsulfonyl-14-[3-(dimethylamino)-2,3-dioxopropyl]-18-(3-ethyl-4-oxophthalazin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 159362975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).