methyl (8R,11R,14S)-18-bromo-19-chloro-4-hydroxy-5-iodo-11-(4-methoxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9,12-dioxo-2-oxa-10,13-diazatricyclo[14.2.2.13,7]henicosa-1(19),3,5,7(21),16(20),17-hexaene-14-carboxylate

C32H32BrClIN3O9 — CID 11814834

About methyl (8R,11R,14S)-18-bromo-19-chloro-4-hydroxy-5-iodo-11-(4-methoxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9,12-dioxo-2-oxa-10,13-diazatricyclo[14.2.2.13,7]henicosa-1(19),3,5,7(21),16(20),17-hexaene-14-carboxylate

methyl (8R,11R,14S)-18-bromo-19-chloro-4-hydroxy-5-iodo-11-(4-methoxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9,12-dioxo-2-oxa-10,13-diazatricyclo[14.2.2.13,7]henicosa-1(19),3,5,7(21),16(20),17-hexaene-14-carboxylate (PubChem CID 11814834) has the molecular formula C32H32BrClIN3O9 and a molecular weight of 844.88 g/mol. Its IUPAC name is methyl (8R,11R,14S)-18-bromo-19-chloro-4-hydroxy-5-iodo-11-(4-methoxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9,12-dioxo-2-oxa-10,13-diazatricyclo[14.2.2.13,7]henicosa-1(19),3,5,7(21),16(20),17-hexaene-14-carboxylate.

Molecular Properties

• Compound Name: methyl (8R,11R,14S)-18-bromo-19-chloro-4-hydroxy-5-iodo-11-(4-methoxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9,12-dioxo-2-oxa-10,13-diazatricyclo[14.2.2.13,7]henicosa-1(19),3,5,7(21),16(20),17-hexaene-14-carboxylate
• PubChem CID: 11814834
• Molecular Formula: C32H32BrClIN3O9
• Molecular Weight: 844.88 g/mol
• Exact Mass: 843.01
• IUPAC Name: methyl (8R,11R,14S)-18-bromo-19-chloro-4-hydroxy-5-iodo-11-(4-methoxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9,12-dioxo-2-oxa-10,13-diazatricyclo[14.2.2.13,7]henicosa-1(19),3,5,7(21),16(20),17-hexaene-14-carboxylate
• SMILES: COC(=O)[C@@H]1Cc2cc(Cl)c(c(Br)c2)Oc2cc(cc(I)c2O)[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](c2ccc(OC)cc2)C(=O)N1
• InChI: InChI=1S/C32H32BrClIN3O9/c1-32(2,3)47-31(43)38-25-17-13-21(35)26(39)23(14-17)46-27-19(33)10-15(11-20(27)34)12-22(30(42)45-5)36-28(40)24(37-29(25)41)16-6-8-18(44-4)9-7-16/h6-11,13-14,22,24-25,39H,12H2,1-5H3,(H,36,40)(H,37,41)(H,38,43)/t22-,24+,25+/m0/s1
• InChIKey: KNYZDVISUHSCEE-ICDZXHCJSA-N
• XLogP: 5.85
• TPSA: 161.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.88
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (8R,11R,14S)-18-bromo-19-chloro-4-hydroxy-5-iodo-11-(4-methoxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9,12-dioxo-2-oxa-10,13-diazatricyclo[14.2.2.13,7]henicosa-1(19),3,5,7(21),16(20),17-hexaene-14-carboxylate?

The IUPAC name of methyl (8R,11R,14S)-18-bromo-19-chloro-4-hydroxy-5-iodo-11-(4-methoxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9,12-dioxo-2-oxa-10,13-diazatricyclo[14.2.2.13,7]henicosa-1(19),3,5,7(21),16(20),17-hexaene-14-carboxylate (CID 11814834) is methyl (8R,11R,14S)-18-bromo-19-chloro-4-hydroxy-5-iodo-11-(4-methoxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9,12-dioxo-2-oxa-10,13-diazatricyclo[14.2.2.13,7]henicosa-1(19),3,5,7(21),16(20),17-hexaene-14-carboxylate.

What is the SMILES notation for methyl (8R,11R,14S)-18-bromo-19-chloro-4-hydroxy-5-iodo-11-(4-methoxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9,12-dioxo-2-oxa-10,13-diazatricyclo[14.2.2.13,7]henicosa-1(19),3,5,7(21),16(20),17-hexaene-14-carboxylate?

The canonical SMILES for methyl (8R,11R,14S)-18-bromo-19-chloro-4-hydroxy-5-iodo-11-(4-methoxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9,12-dioxo-2-oxa-10,13-diazatricyclo[14.2.2.13,7]henicosa-1(19),3,5,7(21),16(20),17-hexaene-14-carboxylate is COC(=O)[C@@H]1Cc2cc(Cl)c(c(Br)c2)Oc2cc(cc(I)c2O)[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](c2ccc(OC)cc2)C(=O)N1.

What is the InChIKey of methyl (8R,11R,14S)-18-bromo-19-chloro-4-hydroxy-5-iodo-11-(4-methoxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9,12-dioxo-2-oxa-10,13-diazatricyclo[14.2.2.13,7]henicosa-1(19),3,5,7(21),16(20),17-hexaene-14-carboxylate?

The InChIKey is KNYZDVISUHSCEE-ICDZXHCJSA-N. The full InChI is InChI=1S/C32H32BrClIN3O9/c1-32(2,3)47-31(43)38-25-17-13-21(35)26(39)23(14-17)46-27-19(33)10-15(11-20(27)34)12-22(30(42)45-5)36-28(40)24(37-29(25)41)16-6-8-18(44-4)9-7-16/h6-11,13-14,22,24-25,39H,12H2,1-5H3,(H,36,40)(H,37,41)(H,38,43)/t22-,24+,25+/m0/s1.

What are the key properties of methyl (8R,11R,14S)-18-bromo-19-chloro-4-hydroxy-5-iodo-11-(4-methoxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9,12-dioxo-2-oxa-10,13-diazatricyclo[14.2.2.13,7]henicosa-1(19),3,5,7(21),16(20),17-hexaene-14-carboxylate?

methyl (8R,11R,14S)-18-bromo-19-chloro-4-hydroxy-5-iodo-11-(4-methoxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9,12-dioxo-2-oxa-10,13-diazatricyclo[14.2.2.13,7]henicosa-1(19),3,5,7(21),16(20),17-hexaene-14-carboxylate has a molecular weight of 844.88 g/mol, XLogP of 5.85, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (8R,11R,14S)-18-bromo-19-chloro-4-hydroxy-5-iodo-11-(4-methoxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9,12-dioxo-2-oxa-10,13-diazatricyclo[14.2.2.13,7]henicosa-1(19),3,5,7(21),16(20),17-hexaene-14-carboxylate is sourced from PubChem (CID 11814834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).