methyl (8S,11R,14S)-3-hydroxy-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-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-carboxylate

C36H40N2O10 — CID 161105160

About methyl (8S,11R,14S)-3-hydroxy-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-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-carboxylate

methyl (8S,11R,14S)-3-hydroxy-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-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-carboxylate (PubChem CID 161105160) has the molecular formula C36H40N2O10 and a molecular weight of 660.72 g/mol. Its IUPAC name is methyl (8S,11R,14S)-3-hydroxy-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-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-carboxylate.

Molecular Properties

• Compound Name: methyl (8S,11R,14S)-3-hydroxy-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-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-carboxylate
• PubChem CID: 161105160
• Molecular Formula: C36H40N2O10
• Molecular Weight: 660.72 g/mol
• Exact Mass: 660.27
• IUPAC Name: methyl (8S,11R,14S)-3-hydroxy-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-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-carboxylate
• SMILES: COC(=O)[C@@H]1Cc2ccc(O)c(c2)-c2cc(ccc2OC(=O)OC(C)(C)C)[C@H](N(C)C(=O)OCc2ccccc2)C(=O)C[C@@H](C)C(=O)N1
• InChI: InChI=1S/C36H40N2O10/c1-21-16-29(40)31(38(5)34(43)46-20-22-10-8-7-9-11-22)24-13-15-30(47-35(44)48-36(2,3)4)26(19-24)25-17-23(12-14-28(25)39)18-27(33(42)45-6)37-32(21)41/h7-15,17,19,21,27,31,39H,16,18,20H2,1-6H3,(H,37,41)/t21-,27+,31+/m1/s1
• InChIKey: DCXGRLIMKYGORU-NNYJUNHCSA-N
• XLogP: 5.49
• TPSA: 157.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.72
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (8S,11R,14S)-3-hydroxy-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-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-carboxylate?

The IUPAC name of methyl (8S,11R,14S)-3-hydroxy-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-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-carboxylate (CID 161105160) is methyl (8S,11R,14S)-3-hydroxy-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-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-carboxylate.

What is the SMILES notation for methyl (8S,11R,14S)-3-hydroxy-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-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-carboxylate?

The canonical SMILES for methyl (8S,11R,14S)-3-hydroxy-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-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-carboxylate is COC(=O)[C@@H]1Cc2ccc(O)c(c2)-c2cc(ccc2OC(=O)OC(C)(C)C)[C@H](N(C)C(=O)OCc2ccccc2)C(=O)C[C@@H](C)C(=O)N1.

What is the InChIKey of methyl (8S,11R,14S)-3-hydroxy-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-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-carboxylate?

The InChIKey is DCXGRLIMKYGORU-NNYJUNHCSA-N. The full InChI is InChI=1S/C36H40N2O10/c1-21-16-29(40)31(38(5)34(43)46-20-22-10-8-7-9-11-22)24-13-15-30(47-35(44)48-36(2,3)4)26(19-24)25-17-23(12-14-28(25)39)18-27(33(42)45-6)37-32(21)41/h7-15,17,19,21,27,31,39H,16,18,20H2,1-6H3,(H,37,41)/t21-,27+,31+/m1/s1.

What are the key properties of methyl (8S,11R,14S)-3-hydroxy-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-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-carboxylate?

methyl (8S,11R,14S)-3-hydroxy-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-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-carboxylate has a molecular weight of 660.72 g/mol, XLogP of 5.49, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (8S,11R,14S)-3-hydroxy-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-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-carboxylate is sourced from PubChem (CID 161105160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).