(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,11R,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

C78H102N10O18S2 — CID 159362974

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,11R,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;(1S,4R,6S,7Z,11R,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 159362974) has the molecular formula C78H102N10O18S2 and a molecular weight of 1531.86 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;(1S,4R,6S,7Z,11R,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;(1S,4R,6S,7Z,11R,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: 159362974
• Molecular Formula: C78H102N10O18S2
• Molecular Weight: 1531.86 g/mol
• Exact Mass: 1530.68
• 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;(1S,4R,6S,7Z,11R,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.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/2C39H51N5O9S/c2*1-6-44-36(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/h2*8-10,12-14,23-27,30-31H,6-7,11,15-22H2,1-5H3,(H,41,50)/b2*12-8-/t23-,24+,25+,26+,30-,31-,39+;23-,24-,25-,26-,30+,31+,39-/m01/s1
• InChIKey: LITQNJDOHISXFO-IAFRIQEVSA-N
• XLogP: 6.03
• TPSA: 364.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1531.86
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

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;(1S,4R,6S,7Z,11R,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;(1S,4R,6S,7Z,11R,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 159362974) 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;(1S,4R,6S,7Z,11R,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;(1S,4R,6S,7Z,11R,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;(1S,4R,6S,7Z,11R,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.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;(1S,4R,6S,7Z,11R,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 LITQNJDOHISXFO-IAFRIQEVSA-N. The full InChI is InChI=1S/2C39H51N5O9S/c2*1-6-44-36(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/h2*8-10,12-14,23-27,30-31H,6-7,11,15-22H2,1-5H3,(H,41,50)/b2*12-8-/t23-,24+,25+,26+,30-,31-,39+;23-,24-,25-,26-,30+,31+,39-/m01/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,11R,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;(1S,4R,6S,7Z,11R,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 1531.86 g/mol, XLogP of 6.03, 18 rotatable bonds, 2 hydrogen bond donors, and 22 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;(1S,4R,6S,7Z,11R,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 159362974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).