methyl (4R,5R)-5-(3-hydroxy-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate

C30H36N2O6 — CID 52953051

About methyl (4R,5R)-5-(3-hydroxy-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate

methyl (4R,5R)-5-(3-hydroxy-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate (PubChem CID 52953051) has the molecular formula C30H36N2O6 and a molecular weight of 520.63 g/mol. Its IUPAC name is methyl (4R,5R)-5-(3-hydroxy-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl (4R,5R)-5-(3-hydroxy-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate
• PubChem CID: 52953051
• Molecular Formula: C30H36N2O6
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.26
• IUPAC Name: methyl (4R,5R)-5-(3-hydroxy-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate
• SMILES: COC(=O)[C@@H]1C(c2ccc(OC)cc2)=NO[C@H]1c1cc(OC)c(O)c2c1CC1C3CCCCC23CCN1C
• InChI: InChI=1S/C30H36N2O6/c1-32-14-13-30-12-6-5-7-21(30)22(32)15-19-20(16-23(36-3)27(33)25(19)30)28-24(29(34)37-4)26(31-38-28)17-8-10-18(35-2)11-9-17/h8-11,16,21-22,24,28,33H,5-7,12-15H2,1-4H3/t21?,22?,24-,28+,30?/m1/s1
• InChIKey: WDJRYMBOQLSBKN-KWZJYKLCSA-N
• XLogP: 4.36
• TPSA: 89.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (4R,5R)-5-(3-hydroxy-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate?

The IUPAC name of methyl (4R,5R)-5-(3-hydroxy-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate (CID 52953051) is methyl (4R,5R)-5-(3-hydroxy-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate.

What is the SMILES notation for methyl (4R,5R)-5-(3-hydroxy-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate?

The canonical SMILES for methyl (4R,5R)-5-(3-hydroxy-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate is COC(=O)[C@@H]1C(c2ccc(OC)cc2)=NO[C@H]1c1cc(OC)c(O)c2c1CC1C3CCCCC23CCN1C.

What is the InChIKey of methyl (4R,5R)-5-(3-hydroxy-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate?

The InChIKey is WDJRYMBOQLSBKN-KWZJYKLCSA-N. The full InChI is InChI=1S/C30H36N2O6/c1-32-14-13-30-12-6-5-7-21(30)22(32)15-19-20(16-23(36-3)27(33)25(19)30)28-24(29(34)37-4)26(31-38-28)17-8-10-18(35-2)11-9-17/h8-11,16,21-22,24,28,33H,5-7,12-15H2,1-4H3/t21?,22?,24-,28+,30?/m1/s1.

What are the key properties of methyl (4R,5R)-5-(3-hydroxy-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate?

methyl (4R,5R)-5-(3-hydroxy-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate has a molecular weight of 520.63 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R,5R)-5-(3-hydroxy-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 52953051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).