methyl (8S,11R,14S)-14-[[(2R)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-17-iodo-11-methyl-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate

C60H74ClIN4O14 — CID 161405682

About methyl (8S,11R,14S)-14-[[(2R)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-17-iodo-11-methyl-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate

methyl (8S,11R,14S)-14-[[(2R)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-17-iodo-11-methyl-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate (PubChem CID 161405682) has the molecular formula C60H74ClIN4O14 and a molecular weight of 1237.62 g/mol. Its IUPAC name is methyl (8S,11R,14S)-14-[[(2R)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-17-iodo-11-methyl-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate.

Molecular Properties

• Compound Name: methyl (8S,11R,14S)-14-[[(2R)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-17-iodo-11-methyl-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate
• PubChem CID: 161405682
• Molecular Formula: C60H74ClIN4O14
• Molecular Weight: 1237.62 g/mol
• Exact Mass: 1236.39
• IUPAC Name: methyl (8S,11R,14S)-14-[[(2R)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-17-iodo-11-methyl-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate
• SMILES: COC(=O)[C@@H]1Cc2ccc(OC(=O)OC(C)(C)C)c(c2)-c2cc(cc(I)c2OCCNC(=O)OC(C)(C)C)[C@H](N(C)C(=O)[C@H](CCCCNC(=O)OC(C)(C)C)CC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C(=O)C[C@@H](C)C(=O)N1
• InChI: InChI=1S/C60H74ClIN4O14/c1-35-29-48(68)50(66(11)53(70)40(15-13-14-26-63-55(72)78-58(2,3)4)34-47(67)39-19-17-37(18-20-39)38-21-23-42(61)24-22-38)41-32-44(51(45(62)33-41)76-28-27-64-56(73)79-59(5,6)7)43-30-36(31-46(54(71)75-12)65-52(35)69)16-25-49(43)77-57(74)80-60(8,9)10/h16-25,30,32-33,35,40,46,50H,13-15,26-29,31,34H2,1-12H3,(H,63,72)(H,64,73)(H,65,69)/t35-,40-,46+,50+/m1/s1
• InChIKey: KOELGFOMYYOSKI-DVDQKTHISA-N
• XLogP: 11.39
• TPSA: 231.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1237.62
LogP ≤ 5	11.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (8S,11R,14S)-14-[[(2R)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-17-iodo-11-methyl-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate?

The IUPAC name of methyl (8S,11R,14S)-14-[[(2R)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-17-iodo-11-methyl-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate (CID 161405682) is methyl (8S,11R,14S)-14-[[(2R)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-17-iodo-11-methyl-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate.

What is the SMILES notation for methyl (8S,11R,14S)-14-[[(2R)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-17-iodo-11-methyl-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate?

The canonical SMILES for methyl (8S,11R,14S)-14-[[(2R)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-17-iodo-11-methyl-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate is COC(=O)[C@@H]1Cc2ccc(OC(=O)OC(C)(C)C)c(c2)-c2cc(cc(I)c2OCCNC(=O)OC(C)(C)C)[C@H](N(C)C(=O)[C@H](CCCCNC(=O)OC(C)(C)C)CC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C(=O)C[C@@H](C)C(=O)N1.

What is the InChIKey of methyl (8S,11R,14S)-14-[[(2R)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-17-iodo-11-methyl-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate?

The InChIKey is KOELGFOMYYOSKI-DVDQKTHISA-N. The full InChI is InChI=1S/C60H74ClIN4O14/c1-35-29-48(68)50(66(11)53(70)40(15-13-14-26-63-55(72)78-58(2,3)4)34-47(67)39-19-17-37(18-20-39)38-21-23-42(61)24-22-38)41-32-44(51(45(62)33-41)76-28-27-64-56(73)79-59(5,6)7)43-30-36(31-46(54(71)75-12)65-52(35)69)16-25-49(43)77-57(74)80-60(8,9)10/h16-25,30,32-33,35,40,46,50H,13-15,26-29,31,34H2,1-12H3,(H,63,72)(H,64,73)(H,65,69)/t35-,40-,46+,50+/m1/s1.

What are the key properties of methyl (8S,11R,14S)-14-[[(2R)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-17-iodo-11-methyl-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate?

methyl (8S,11R,14S)-14-[[(2R)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-17-iodo-11-methyl-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate has a molecular weight of 1237.62 g/mol, XLogP of 11.39, 17 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (8S,11R,14S)-14-[[(2R)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-17-iodo-11-methyl-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate is sourced from PubChem (CID 161405682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).