methyl (9S,12S)-5-bromo-16,17-dichloro-4-hydroxy-10-methyl-12-[methyl(phenylmethoxycarbonyl)amino]-11-oxo-2-oxa-10-azatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxylate

C29H27BrCl2N2O7 — CID 10055194

About methyl (9S,12S)-5-bromo-16,17-dichloro-4-hydroxy-10-methyl-12-[methyl(phenylmethoxycarbonyl)amino]-11-oxo-2-oxa-10-azatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxylate

methyl (9S,12S)-5-bromo-16,17-dichloro-4-hydroxy-10-methyl-12-[methyl(phenylmethoxycarbonyl)amino]-11-oxo-2-oxa-10-azatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxylate (PubChem CID 10055194) has the molecular formula C29H27BrCl2N2O7 and a molecular weight of 666.35 g/mol. Its IUPAC name is methyl (9S,12S)-5-bromo-16,17-dichloro-4-hydroxy-10-methyl-12-[methyl(phenylmethoxycarbonyl)amino]-11-oxo-2-oxa-10-azatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxylate.

Molecular Properties

• Compound Name: methyl (9S,12S)-5-bromo-16,17-dichloro-4-hydroxy-10-methyl-12-[methyl(phenylmethoxycarbonyl)amino]-11-oxo-2-oxa-10-azatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxylate
• PubChem CID: 10055194
• Molecular Formula: C29H27BrCl2N2O7
• Molecular Weight: 666.35 g/mol
• Exact Mass: 664.04
• IUPAC Name: methyl (9S,12S)-5-bromo-16,17-dichloro-4-hydroxy-10-methyl-12-[methyl(phenylmethoxycarbonyl)amino]-11-oxo-2-oxa-10-azatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxylate
• SMILES: COC(=O)[C@@H]1Cc2cc(Br)c(O)c(c2)Oc2c(Cl)cc(cc2Cl)C[C@H](N(C)C(=O)OCc2ccccc2)C(=O)N1C
• InChI: InChI=1S/C29H27BrCl2N2O7/c1-33-23(28(37)39-3)13-17-9-19(30)25(35)24(14-17)41-26-20(31)10-18(11-21(26)32)12-22(27(33)36)34(2)29(38)40-15-16-7-5-4-6-8-16/h4-11,14,22-23,35H,12-13,15H2,1-3H3/t22-,23-/m0/s1
• InChIKey: HFZNHMFLGDFEOE-GOTSBHOMSA-N
• XLogP: 5.99
• TPSA: 105.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.35
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (9S,12S)-5-bromo-16,17-dichloro-4-hydroxy-10-methyl-12-[methyl(phenylmethoxycarbonyl)amino]-11-oxo-2-oxa-10-azatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxylate?

The IUPAC name of methyl (9S,12S)-5-bromo-16,17-dichloro-4-hydroxy-10-methyl-12-[methyl(phenylmethoxycarbonyl)amino]-11-oxo-2-oxa-10-azatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxylate (CID 10055194) is methyl (9S,12S)-5-bromo-16,17-dichloro-4-hydroxy-10-methyl-12-[methyl(phenylmethoxycarbonyl)amino]-11-oxo-2-oxa-10-azatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxylate.

What is the SMILES notation for methyl (9S,12S)-5-bromo-16,17-dichloro-4-hydroxy-10-methyl-12-[methyl(phenylmethoxycarbonyl)amino]-11-oxo-2-oxa-10-azatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxylate?

The canonical SMILES for methyl (9S,12S)-5-bromo-16,17-dichloro-4-hydroxy-10-methyl-12-[methyl(phenylmethoxycarbonyl)amino]-11-oxo-2-oxa-10-azatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxylate is COC(=O)[C@@H]1Cc2cc(Br)c(O)c(c2)Oc2c(Cl)cc(cc2Cl)C[C@H](N(C)C(=O)OCc2ccccc2)C(=O)N1C.

What is the InChIKey of methyl (9S,12S)-5-bromo-16,17-dichloro-4-hydroxy-10-methyl-12-[methyl(phenylmethoxycarbonyl)amino]-11-oxo-2-oxa-10-azatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxylate?

The InChIKey is HFZNHMFLGDFEOE-GOTSBHOMSA-N. The full InChI is InChI=1S/C29H27BrCl2N2O7/c1-33-23(28(37)39-3)13-17-9-19(30)25(35)24(14-17)41-26-20(31)10-18(11-21(26)32)12-22(27(33)36)34(2)29(38)40-15-16-7-5-4-6-8-16/h4-11,14,22-23,35H,12-13,15H2,1-3H3/t22-,23-/m0/s1.

What are the key properties of methyl (9S,12S)-5-bromo-16,17-dichloro-4-hydroxy-10-methyl-12-[methyl(phenylmethoxycarbonyl)amino]-11-oxo-2-oxa-10-azatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxylate?

methyl (9S,12S)-5-bromo-16,17-dichloro-4-hydroxy-10-methyl-12-[methyl(phenylmethoxycarbonyl)amino]-11-oxo-2-oxa-10-azatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxylate has a molecular weight of 666.35 g/mol, XLogP of 5.99, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (9S,12S)-5-bromo-16,17-dichloro-4-hydroxy-10-methyl-12-[methyl(phenylmethoxycarbonyl)amino]-11-oxo-2-oxa-10-azatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxylate is sourced from PubChem (CID 10055194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).