[(1R,8R)-3-acetyloxy-12-methoxy-8,17-dimethyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-4-yl] acetate

C23H27NO6 — CID 163519154

About [(1R,8R)-3-acetyloxy-12-methoxy-8,17-dimethyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-4-yl] acetate

[(1R,8R)-3-acetyloxy-12-methoxy-8,17-dimethyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-4-yl] acetate (PubChem CID 163519154) has the molecular formula C23H27NO6 and a molecular weight of 413.47 g/mol. Its IUPAC name is [(1R,8R)-3-acetyloxy-12-methoxy-8,17-dimethyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-4-yl] acetate.

Molecular Properties

• Compound Name: [(1R,8R)-3-acetyloxy-12-methoxy-8,17-dimethyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-4-yl] acetate
• PubChem CID: 163519154
• Molecular Formula: C23H27NO6
• Molecular Weight: 413.47 g/mol
• Exact Mass: 413.18
• IUPAC Name: [(1R,8R)-3-acetyloxy-12-methoxy-8,17-dimethyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-4-yl] acetate
• SMILES: COC1=CC2C3[C@H](C)c4ccc(OC(C)=O)c(OC(C)=O)c4[C@]2(CCN3C)CC1=O
• InChI: InChI=1S/C23H27NO6/c1-12-15-6-7-18(29-13(2)25)22(30-14(3)26)20(15)23-8-9-24(4)21(12)16(23)10-19(28-5)17(27)11-23/h6-7,10,12,16,21H,8-9,11H2,1-5H3/t12-,16?,21?,23-/m1/s1
• InChIKey: DJGRLIONIUQFII-NNPPUTNZSA-N
• XLogP: 2.72
• TPSA: 82.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.47
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,8R)-3-acetyloxy-12-methoxy-8,17-dimethyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-4-yl] acetate?

The IUPAC name of [(1R,8R)-3-acetyloxy-12-methoxy-8,17-dimethyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-4-yl] acetate (CID 163519154) is [(1R,8R)-3-acetyloxy-12-methoxy-8,17-dimethyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-4-yl] acetate.

What is the SMILES notation for [(1R,8R)-3-acetyloxy-12-methoxy-8,17-dimethyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-4-yl] acetate?

The canonical SMILES for [(1R,8R)-3-acetyloxy-12-methoxy-8,17-dimethyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-4-yl] acetate is COC1=CC2C3[C@H](C)c4ccc(OC(C)=O)c(OC(C)=O)c4[C@]2(CCN3C)CC1=O.

What is the InChIKey of [(1R,8R)-3-acetyloxy-12-methoxy-8,17-dimethyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-4-yl] acetate?

The InChIKey is DJGRLIONIUQFII-NNPPUTNZSA-N. The full InChI is InChI=1S/C23H27NO6/c1-12-15-6-7-18(29-13(2)25)22(30-14(3)26)20(15)23-8-9-24(4)21(12)16(23)10-19(28-5)17(27)11-23/h6-7,10,12,16,21H,8-9,11H2,1-5H3/t12-,16?,21?,23-/m1/s1.

What are the key properties of [(1R,8R)-3-acetyloxy-12-methoxy-8,17-dimethyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-4-yl] acetate?

[(1R,8R)-3-acetyloxy-12-methoxy-8,17-dimethyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-4-yl] acetate has a molecular weight of 413.47 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,8R)-3-acetyloxy-12-methoxy-8,17-dimethyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-4-yl] acetate is sourced from PubChem (CID 163519154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).