methyl (3S,13S,16S,18S)-18-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylate;methyl (3S,13S,16S,18R)-18-(7-methoxy-2-methoxycarbonylquinolin-4-yl)oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylate

C60H87N7O17 — CID 158098187

About methyl (3S,13S,16S,18S)-18-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylate;methyl (3S,13S,16S,18R)-18-(7-methoxy-2-methoxycarbonylquinolin-4-yl)oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylate

methyl (3S,13S,16S,18S)-18-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylate;methyl (3S,13S,16S,18R)-18-(7-methoxy-2-methoxycarbonylquinolin-4-yl)oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylate (PubChem CID 158098187) has the molecular formula C60H87N7O17 and a molecular weight of 1178.39 g/mol. Its IUPAC name is methyl (3S,13S,16S,18S)-18-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylate;methyl (3S,13S,16S,18R)-18-(7-methoxy-2-methoxycarbonylquinolin-4-yl)oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylate.

Molecular Properties

• Compound Name: methyl (3S,13S,16S,18S)-18-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylate;methyl (3S,13S,16S,18R)-18-(7-methoxy-2-methoxycarbonylquinolin-4-yl)oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylate
• PubChem CID: 158098187
• Molecular Formula: C60H87N7O17
• Molecular Weight: 1178.39 g/mol
• Exact Mass: 1177.62
• IUPAC Name: methyl (3S,13S,16S,18S)-18-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylate;methyl (3S,13S,16S,18R)-18-(7-methoxy-2-methoxycarbonylquinolin-4-yl)oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylate
• SMILES: COC(=O)[C@@H]1CCC=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C[C@@H](O)C[C@H]2C(=O)N1.COC(=O)c1cc(O[C@@H]2C[C@H]3C(=O)N[C@H](C(=O)OC)CCC=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N3C2)c2ccc(OC)cc2n1
• InChI: InChI=1S/C36H48N4O10.C24H39N3O7/c1-36(2,3)50-35(45)39-25-14-12-10-8-7-9-11-13-15-26(33(43)47-5)38-31(41)29-19-23(21-40(29)32(25)42)49-30-20-28(34(44)48-6)37-27-18-22(46-4)16-17-24(27)30;1-24(2,3)34-23(32)26-17-12-10-8-6-5-7-9-11-13-18(22(31)33-4)25-20(29)19-14-16(28)15-27(19)21(17)30/h9,11,16-18,20,23,25-26,29H,7-8,10,12-15,19,21H2,1-6H3,(H,38,41)(H,39,45);7,9,16-19,28H,5-6,8,10-15H2,1-4H3,(H,25,29)(H,26,32)/t23-,25+,26+,29+;16-,17-,18-,19-/m10/s1
• InChIKey: FOXPXTFDDKBYRE-UGSRDEGLSA-N
• XLogP: 6.03
• TPSA: 305.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1178.39
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (3S,13S,16S,18S)-18-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylate;methyl (3S,13S,16S,18R)-18-(7-methoxy-2-methoxycarbonylquinolin-4-yl)oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylate?

The IUPAC name of methyl (3S,13S,16S,18S)-18-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylate;methyl (3S,13S,16S,18R)-18-(7-methoxy-2-methoxycarbonylquinolin-4-yl)oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylate (CID 158098187) is methyl (3S,13S,16S,18S)-18-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylate;methyl (3S,13S,16S,18R)-18-(7-methoxy-2-methoxycarbonylquinolin-4-yl)oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylate.

What is the SMILES notation for methyl (3S,13S,16S,18S)-18-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylate;methyl (3S,13S,16S,18R)-18-(7-methoxy-2-methoxycarbonylquinolin-4-yl)oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylate?

The canonical SMILES for methyl (3S,13S,16S,18S)-18-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylate;methyl (3S,13S,16S,18R)-18-(7-methoxy-2-methoxycarbonylquinolin-4-yl)oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylate is COC(=O)[C@@H]1CCC=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C[C@@H](O)C[C@H]2C(=O)N1.COC(=O)c1cc(O[C@@H]2C[C@H]3C(=O)N[C@H](C(=O)OC)CCC=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N3C2)c2ccc(OC)cc2n1.

What is the InChIKey of methyl (3S,13S,16S,18S)-18-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylate;methyl (3S,13S,16S,18R)-18-(7-methoxy-2-methoxycarbonylquinolin-4-yl)oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylate?

The InChIKey is FOXPXTFDDKBYRE-UGSRDEGLSA-N. The full InChI is InChI=1S/C36H48N4O10.C24H39N3O7/c1-36(2,3)50-35(45)39-25-14-12-10-8-7-9-11-13-15-26(33(43)47-5)38-31(41)29-19-23(21-40(29)32(25)42)49-30-20-28(34(44)48-6)37-27-18-22(46-4)16-17-24(27)30;1-24(2,3)34-23(32)26-17-12-10-8-6-5-7-9-11-13-18(22(31)33-4)25-20(29)19-14-16(28)15-27(19)21(17)30/h9,11,16-18,20,23,25-26,29H,7-8,10,12-15,19,21H2,1-6H3,(H,38,41)(H,39,45);7,9,16-19,28H,5-6,8,10-15H2,1-4H3,(H,25,29)(H,26,32)/t23-,25+,26+,29+;16-,17-,18-,19-/m10/s1.

What are the key properties of methyl (3S,13S,16S,18S)-18-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylate;methyl (3S,13S,16S,18R)-18-(7-methoxy-2-methoxycarbonylquinolin-4-yl)oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylate?

methyl (3S,13S,16S,18S)-18-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylate;methyl (3S,13S,16S,18R)-18-(7-methoxy-2-methoxycarbonylquinolin-4-yl)oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylate has a molecular weight of 1178.39 g/mol, XLogP of 6.03, 8 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,13S,16S,18S)-18-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylate;methyl (3S,13S,16S,18R)-18-(7-methoxy-2-methoxycarbonylquinolin-4-yl)oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylate is sourced from PubChem (CID 158098187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).