methyl (8S,11R,14S)-18-(2-bromoethoxy)-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-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

C38H43BrN2O10 — CID 158919545

About methyl (8S,11R,14S)-18-(2-bromoethoxy)-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-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)-18-(2-bromoethoxy)-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-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 158919545) has the molecular formula C38H43BrN2O10 and a molecular weight of 767.67 g/mol. Its IUPAC name is methyl (8S,11R,14S)-18-(2-bromoethoxy)-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-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)-18-(2-bromoethoxy)-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-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: 158919545
• Molecular Formula: C38H43BrN2O10
• Molecular Weight: 767.67 g/mol
• Exact Mass: 766.21
• IUPAC Name: methyl (8S,11R,14S)-18-(2-bromoethoxy)-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-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(ccc2OCCBr)[C@H](N(C)C(=O)OCc2ccccc2)C(=O)C[C@@H](C)C(=O)N1
• InChI: InChI=1S/C38H43BrN2O10/c1-23-18-30(42)33(41(5)36(45)49-22-24-10-8-7-9-11-24)26-13-15-31(48-17-16-39)28(21-26)27-19-25(20-29(35(44)47-6)40-34(23)43)12-14-32(27)50-37(46)51-38(2,3)4/h7-15,19,21,23,29,33H,16-18,20,22H2,1-6H3,(H,40,43)/t23-,29+,33+/m1/s1
• InChIKey: WJZZBVFEJWWQRE-HWHDQVLESA-N
• XLogP: 6.56
• TPSA: 146.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.67
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (8S,11R,14S)-18-(2-bromoethoxy)-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-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)-18-(2-bromoethoxy)-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-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 158919545) is methyl (8S,11R,14S)-18-(2-bromoethoxy)-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-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)-18-(2-bromoethoxy)-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-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)-18-(2-bromoethoxy)-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-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(ccc2OCCBr)[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)-18-(2-bromoethoxy)-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-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 WJZZBVFEJWWQRE-HWHDQVLESA-N. The full InChI is InChI=1S/C38H43BrN2O10/c1-23-18-30(42)33(41(5)36(45)49-22-24-10-8-7-9-11-24)26-13-15-31(48-17-16-39)28(21-26)27-19-25(20-29(35(44)47-6)40-34(23)43)12-14-32(27)50-37(46)51-38(2,3)4/h7-15,19,21,23,29,33H,16-18,20,22H2,1-6H3,(H,40,43)/t23-,29+,33+/m1/s1.

What are the key properties of methyl (8S,11R,14S)-18-(2-bromoethoxy)-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-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)-18-(2-bromoethoxy)-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-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 767.67 g/mol, XLogP of 6.56, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (8S,11R,14S)-18-(2-bromoethoxy)-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-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 158919545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).