[(1R,9R)-4,12-dimethoxy-17-methyl-8,13-dioxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl] acetate;[(1R,9S)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl] acetate;methane

C43H52N2O11 — CID 161494494

About [(1R,9R)-4,12-dimethoxy-17-methyl-8,13-dioxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl] acetate;[(1R,9S)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl] acetate;methane

[(1R,9R)-4,12-dimethoxy-17-methyl-8,13-dioxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl] acetate;[(1R,9S)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl] acetate;methane (PubChem CID 161494494) has the molecular formula C43H52N2O11 and a molecular weight of 772.89 g/mol. Its IUPAC name is [(1R,9R)-4,12-dimethoxy-17-methyl-8,13-dioxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl] acetate;[(1R,9S)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl] acetate;methane.

Molecular Properties

• Compound Name: [(1R,9R)-4,12-dimethoxy-17-methyl-8,13-dioxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl] acetate;[(1R,9S)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl] acetate;methane
• PubChem CID: 161494494
• Molecular Formula: C43H52N2O11
• Molecular Weight: 772.89 g/mol
• Exact Mass: 772.36
• IUPAC Name: [(1R,9R)-4,12-dimethoxy-17-methyl-8,13-dioxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl] acetate;[(1R,9S)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl] acetate;methane
• SMILES: C.COC1=CC2[C@@H]3C(=O)c4ccc(OC)c(OC(C)=O)c4[C@]2(CCN3C)CC1=O.COC1=CC2[C@@H]3Cc4ccc(OC)c(OC(C)=O)c4[C@]2(CCN3C)CC1=O
• InChI: InChI=1S/C21H23NO6.C21H25NO5.CH4/c1-11(23)28-20-15(26-3)6-5-12-17(20)21-7-8-22(2)18(19(12)25)13(21)9-16(27-4)14(24)10-21;1-12(23)27-20-17(25-3)6-5-13-9-15-14-10-18(26-4)16(24)11-21(14,19(13)20)7-8-22(15)2;/h5-6,9,13,18H,7-8,10H2,1-4H3;5-6,10,14-15H,7-9,11H2,1-4H3;1H4/t13?,18-,21-;14?,15-,21+;/m10./s1
• InChIKey: WGAFGILGNNEYLH-AUISRJCISA-N
• XLogP: 4.75
• TPSA: 147.21 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.89
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,9R)-4,12-dimethoxy-17-methyl-8,13-dioxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl] acetate;[(1R,9S)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl] acetate;methane?

The IUPAC name of [(1R,9R)-4,12-dimethoxy-17-methyl-8,13-dioxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl] acetate;[(1R,9S)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl] acetate;methane (CID 161494494) is [(1R,9R)-4,12-dimethoxy-17-methyl-8,13-dioxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl] acetate;[(1R,9S)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl] acetate;methane.

What is the SMILES notation for [(1R,9R)-4,12-dimethoxy-17-methyl-8,13-dioxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl] acetate;[(1R,9S)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl] acetate;methane?

The canonical SMILES for [(1R,9R)-4,12-dimethoxy-17-methyl-8,13-dioxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl] acetate;[(1R,9S)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl] acetate;methane is C.COC1=CC2[C@@H]3C(=O)c4ccc(OC)c(OC(C)=O)c4[C@]2(CCN3C)CC1=O.COC1=CC2[C@@H]3Cc4ccc(OC)c(OC(C)=O)c4[C@]2(CCN3C)CC1=O.

What is the InChIKey of [(1R,9R)-4,12-dimethoxy-17-methyl-8,13-dioxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl] acetate;[(1R,9S)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl] acetate;methane?

The InChIKey is WGAFGILGNNEYLH-AUISRJCISA-N. The full InChI is InChI=1S/C21H23NO6.C21H25NO5.CH4/c1-11(23)28-20-15(26-3)6-5-12-17(20)21-7-8-22(2)18(19(12)25)13(21)9-16(27-4)14(24)10-21;1-12(23)27-20-17(25-3)6-5-13-9-15-14-10-18(26-4)16(24)11-21(14,19(13)20)7-8-22(15)2;/h5-6,9,13,18H,7-8,10H2,1-4H3;5-6,10,14-15H,7-9,11H2,1-4H3;1H4/t13?,18-,21-;14?,15-,21+;/m10./s1.

What are the key properties of [(1R,9R)-4,12-dimethoxy-17-methyl-8,13-dioxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl] acetate;[(1R,9S)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl] acetate;methane?

[(1R,9R)-4,12-dimethoxy-17-methyl-8,13-dioxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl] acetate;[(1R,9S)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl] acetate;methane has a molecular weight of 772.89 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,9R)-4,12-dimethoxy-17-methyl-8,13-dioxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl] acetate;[(1R,9S)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl] acetate;methane is sourced from PubChem (CID 161494494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).