(8S,11R,14S)-14-[[(2R)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoyl]-methylamino]-3-hydroxy-11-methyl-18-[(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-carboxylic acid

C53H61ClN2O12 — CID 159447557

About (8S,11R,14S)-14-[[(2R)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoyl]-methylamino]-3-hydroxy-11-methyl-18-[(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-carboxylic acid

(8S,11R,14S)-14-[[(2R)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoyl]-methylamino]-3-hydroxy-11-methyl-18-[(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-carboxylic acid (PubChem CID 159447557) has the molecular formula C53H61ClN2O12 and a molecular weight of 953.53 g/mol. Its IUPAC name is (8S,11R,14S)-14-[[(2R)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoyl]-methylamino]-3-hydroxy-11-methyl-18-[(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-carboxylic acid.

Molecular Properties

• Compound Name: (8S,11R,14S)-14-[[(2R)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoyl]-methylamino]-3-hydroxy-11-methyl-18-[(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-carboxylic acid
• PubChem CID: 159447557
• Molecular Formula: C53H61ClN2O12
• Molecular Weight: 953.53 g/mol
• Exact Mass: 952.39
• IUPAC Name: (8S,11R,14S)-14-[[(2R)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoyl]-methylamino]-3-hydroxy-11-methyl-18-[(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-carboxylic acid
• SMILES: C[C@@H]1CC(=O)[C@@H](N(C)C(=O)[C@H](CCCCCC(=O)OC(C)(C)C)CC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)c2ccc(OC(=O)OC(C)(C)C)c(c2)-c2cc(ccc2O)C[C@@H](C(=O)O)NC1=O
• InChI: InChI=1S/C53H61ClN2O12/c1-31-26-44(59)47(36-21-25-45(66-51(65)68-53(5,6)7)40(29-36)39-27-32(14-24-42(39)57)28-41(50(63)64)55-48(31)61)56(8)49(62)37(12-10-9-11-13-46(60)67-52(2,3)4)30-43(58)35-17-15-33(16-18-35)34-19-22-38(54)23-20-34/h14-25,27,29,31,37,41,47,57H,9-13,26,28,30H2,1-8H3,(H,55,61)(H,63,64)/t31-,37-,41+,47+/m1/s1
• InChIKey: QHPHDYOUTUXGQC-KEXKIBKVSA-N
• XLogP: 10.10
• TPSA: 202.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	953.53
LogP ≤ 5	10.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S,11R,14S)-14-[[(2R)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoyl]-methylamino]-3-hydroxy-11-methyl-18-[(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-carboxylic acid?

The IUPAC name of (8S,11R,14S)-14-[[(2R)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoyl]-methylamino]-3-hydroxy-11-methyl-18-[(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-carboxylic acid (CID 159447557) is (8S,11R,14S)-14-[[(2R)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoyl]-methylamino]-3-hydroxy-11-methyl-18-[(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-carboxylic acid.

What is the SMILES notation for (8S,11R,14S)-14-[[(2R)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoyl]-methylamino]-3-hydroxy-11-methyl-18-[(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-carboxylic acid?

The canonical SMILES for (8S,11R,14S)-14-[[(2R)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoyl]-methylamino]-3-hydroxy-11-methyl-18-[(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-carboxylic acid is C[C@@H]1CC(=O)[C@@H](N(C)C(=O)[C@H](CCCCCC(=O)OC(C)(C)C)CC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)c2ccc(OC(=O)OC(C)(C)C)c(c2)-c2cc(ccc2O)C[C@@H](C(=O)O)NC1=O.

What is the InChIKey of (8S,11R,14S)-14-[[(2R)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoyl]-methylamino]-3-hydroxy-11-methyl-18-[(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-carboxylic acid?

The InChIKey is QHPHDYOUTUXGQC-KEXKIBKVSA-N. The full InChI is InChI=1S/C53H61ClN2O12/c1-31-26-44(59)47(36-21-25-45(66-51(65)68-53(5,6)7)40(29-36)39-27-32(14-24-42(39)57)28-41(50(63)64)55-48(31)61)56(8)49(62)37(12-10-9-11-13-46(60)67-52(2,3)4)30-43(58)35-17-15-33(16-18-35)34-19-22-38(54)23-20-34/h14-25,27,29,31,37,41,47,57H,9-13,26,28,30H2,1-8H3,(H,55,61)(H,63,64)/t31-,37-,41+,47+/m1/s1.

What are the key properties of (8S,11R,14S)-14-[[(2R)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoyl]-methylamino]-3-hydroxy-11-methyl-18-[(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-carboxylic acid?

(8S,11R,14S)-14-[[(2R)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoyl]-methylamino]-3-hydroxy-11-methyl-18-[(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-carboxylic acid has a molecular weight of 953.53 g/mol, XLogP of 10.10, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11R,14S)-14-[[(2R)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoyl]-methylamino]-3-hydroxy-11-methyl-18-[(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-carboxylic acid is sourced from PubChem (CID 159447557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).