methyl (4R,5R)-5-[(1R,9S)-3-hydroxy-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-6-yl]-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate

C31H34N2O7 — CID 52939421

About methyl (4R,5R)-5-[(1R,9S)-3-hydroxy-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-6-yl]-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate

methyl (4R,5R)-5-[(1R,9S)-3-hydroxy-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-6-yl]-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate (PubChem CID 52939421) has the molecular formula C31H34N2O7 and a molecular weight of 546.62 g/mol. Its IUPAC name is methyl (4R,5R)-5-[(1R,9S)-3-hydroxy-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-6-yl]-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl (4R,5R)-5-[(1R,9S)-3-hydroxy-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-6-yl]-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate
• PubChem CID: 52939421
• Molecular Formula: C31H34N2O7
• Molecular Weight: 546.62 g/mol
• Exact Mass: 546.24
• IUPAC Name: methyl (4R,5R)-5-[(1R,9S)-3-hydroxy-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-6-yl]-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate
• SMILES: COC(=O)[C@@H]1C(c2ccc(C)cc2)=NO[C@H]1c1cc(OC)c(O)c2c1C[C@H]1C3C=C(OC)C(=O)C[C@@]23CCN1C
• InChI: InChI=1S/C31H34N2O7/c1-16-6-8-17(9-7-16)27-25(30(36)39-5)29(40-32-27)19-13-24(38-4)28(35)26-18(19)12-21-20-14-23(37-3)22(34)15-31(20,26)10-11-33(21)2/h6-9,13-14,20-21,25,29,35H,10-12,15H2,1-5H3/t20?,21-,25+,29-,31+/m0/s1
• InChIKey: HTGKZUMORAUKPR-FVLVVOEHSA-N
• XLogP: 3.59
• TPSA: 106.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.62
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (4R,5R)-5-[(1R,9S)-3-hydroxy-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-6-yl]-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate?

The IUPAC name of methyl (4R,5R)-5-[(1R,9S)-3-hydroxy-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-6-yl]-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate (CID 52939421) is methyl (4R,5R)-5-[(1R,9S)-3-hydroxy-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-6-yl]-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate.

What is the SMILES notation for methyl (4R,5R)-5-[(1R,9S)-3-hydroxy-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-6-yl]-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate?

The canonical SMILES for methyl (4R,5R)-5-[(1R,9S)-3-hydroxy-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-6-yl]-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate is COC(=O)[C@@H]1C(c2ccc(C)cc2)=NO[C@H]1c1cc(OC)c(O)c2c1C[C@H]1C3C=C(OC)C(=O)C[C@@]23CCN1C.

What is the InChIKey of methyl (4R,5R)-5-[(1R,9S)-3-hydroxy-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-6-yl]-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate?

The InChIKey is HTGKZUMORAUKPR-FVLVVOEHSA-N. The full InChI is InChI=1S/C31H34N2O7/c1-16-6-8-17(9-7-16)27-25(30(36)39-5)29(40-32-27)19-13-24(38-4)28(35)26-18(19)12-21-20-14-23(37-3)22(34)15-31(20,26)10-11-33(21)2/h6-9,13-14,20-21,25,29,35H,10-12,15H2,1-5H3/t20?,21-,25+,29-,31+/m0/s1.

What are the key properties of methyl (4R,5R)-5-[(1R,9S)-3-hydroxy-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-6-yl]-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate?

methyl (4R,5R)-5-[(1R,9S)-3-hydroxy-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-6-yl]-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate has a molecular weight of 546.62 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R,5R)-5-[(1R,9S)-3-hydroxy-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-6-yl]-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 52939421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).