methyl (4R,5R)-3-(4-chlorophenyl)-5-[(1R,9S,10S)-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]-4,5-dihydro-1,2-oxazole-4-carboxylate

C30H31ClN2O7 — CID 71652689

About methyl (4R,5R)-3-(4-chlorophenyl)-5-[(1R,9S,10S)-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]-4,5-dihydro-1,2-oxazole-4-carboxylate

methyl (4R,5R)-3-(4-chlorophenyl)-5-[(1R,9S,10S)-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]-4,5-dihydro-1,2-oxazole-4-carboxylate (PubChem CID 71652689) has the molecular formula C30H31ClN2O7 and a molecular weight of 567.04 g/mol. Its IUPAC name is methyl (4R,5R)-3-(4-chlorophenyl)-5-[(1R,9S,10S)-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]-4,5-dihydro-1,2-oxazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl (4R,5R)-3-(4-chlorophenyl)-5-[(1R,9S,10S)-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]-4,5-dihydro-1,2-oxazole-4-carboxylate
• PubChem CID: 71652689
• Molecular Formula: C30H31ClN2O7
• Molecular Weight: 567.04 g/mol
• Exact Mass: 566.18
• IUPAC Name: methyl (4R,5R)-3-(4-chlorophenyl)-5-[(1R,9S,10S)-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]-4,5-dihydro-1,2-oxazole-4-carboxylate
• SMILES: COC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc(OC)c(O)c2c1C[C@H]1[C@H]3C=C(OC)C(=O)C[C@@]23CCN1C
• InChI: InChI=1S/C30H31ClN2O7/c1-33-10-9-30-14-21(34)22(37-2)13-19(30)20(33)11-17-18(12-23(38-3)27(35)25(17)30)28-24(29(36)39-4)26(32-40-28)15-5-7-16(31)8-6-15/h5-8,12-13,19-20,24,28,35H,9-11,14H2,1-4H3/t19-,20+,24-,28+,30-/m1/s1
• InChIKey: KCIMGPVUEVKBKQ-GFNUHHQBSA-N
• XLogP: 3.94
• 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	567.04
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (4R,5R)-3-(4-chlorophenyl)-5-[(1R,9S,10S)-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]-4,5-dihydro-1,2-oxazole-4-carboxylate?

The IUPAC name of methyl (4R,5R)-3-(4-chlorophenyl)-5-[(1R,9S,10S)-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]-4,5-dihydro-1,2-oxazole-4-carboxylate (CID 71652689) is methyl (4R,5R)-3-(4-chlorophenyl)-5-[(1R,9S,10S)-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]-4,5-dihydro-1,2-oxazole-4-carboxylate.

What is the SMILES notation for methyl (4R,5R)-3-(4-chlorophenyl)-5-[(1R,9S,10S)-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]-4,5-dihydro-1,2-oxazole-4-carboxylate?

The canonical SMILES for methyl (4R,5R)-3-(4-chlorophenyl)-5-[(1R,9S,10S)-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]-4,5-dihydro-1,2-oxazole-4-carboxylate is COC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc(OC)c(O)c2c1C[C@H]1[C@H]3C=C(OC)C(=O)C[C@@]23CCN1C.

What is the InChIKey of methyl (4R,5R)-3-(4-chlorophenyl)-5-[(1R,9S,10S)-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]-4,5-dihydro-1,2-oxazole-4-carboxylate?

The InChIKey is KCIMGPVUEVKBKQ-GFNUHHQBSA-N. The full InChI is InChI=1S/C30H31ClN2O7/c1-33-10-9-30-14-21(34)22(37-2)13-19(30)20(33)11-17-18(12-23(38-3)27(35)25(17)30)28-24(29(36)39-4)26(32-40-28)15-5-7-16(31)8-6-15/h5-8,12-13,19-20,24,28,35H,9-11,14H2,1-4H3/t19-,20+,24-,28+,30-/m1/s1.

What are the key properties of methyl (4R,5R)-3-(4-chlorophenyl)-5-[(1R,9S,10S)-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]-4,5-dihydro-1,2-oxazole-4-carboxylate?

methyl (4R,5R)-3-(4-chlorophenyl)-5-[(1R,9S,10S)-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]-4,5-dihydro-1,2-oxazole-4-carboxylate has a molecular weight of 567.04 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R,5R)-3-(4-chlorophenyl)-5-[(1R,9S,10S)-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]-4,5-dihydro-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 71652689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).