5-[[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,2-dimethyl-17-oxa-15-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaen-9-one

C₃₀H₃₉NO₆Si — CID 66834458

About 5-[[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,2-dimethyl-17-oxa-15-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaen-9-one

5-[[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,2-dimethyl-17-oxa-15-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaen-9-one (PubChem CID 66834458) has the molecular formula C₃₀H₃₉NO₆Si and a molecular weight of 537.73 g/mol. Its IUPAC name is 5-[[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,2-dimethyl-17-oxa-15-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaen-9-one.

Molecular Properties

• Compound Name: 5-[[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,2-dimethyl-17-oxa-15-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaen-9-one
• PubChem CID: 66834458
• Molecular Formula: C₃₀H₃₉NO₆Si
• Molecular Weight: 537.73 g/mol
• Exact Mass: 537.25
• IUPAC Name: 5-[[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,2-dimethyl-17-oxa-15-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaen-9-one
• SMILES: CC1(C)O[C@H](COc2ccc3c(c2)C(C)(C)c2oc4ncccc4c2C3=O)[C@@H](CO[Si](C)(C)C(C)(C)C)O1
• InChI: InChI=1S/C30H39NO6Si/c1-28(2,3)38(8,9)34-17-23-22(36-30(6,7)37-23)16-33-18-12-13-19-21(15-18)29(4,5)26-24(25(19)32)20-11-10-14-31-27(20)35-26/h10-15,22-23H,16-17H2,1-9H3/t22-,23-/m1/s1
• InChIKey: GLWYSVRNORRNPQ-DHIUTWEWSA-N
• XLogP: 6.62
• TPSA: 80.02 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.73
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,2-dimethyl-17-oxa-15-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaen-9-one?

The IUPAC name of 5-[[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,2-dimethyl-17-oxa-15-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaen-9-one (CID 66834458) is 5-[[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,2-dimethyl-17-oxa-15-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaen-9-one.

What is the SMILES notation for 5-[[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,2-dimethyl-17-oxa-15-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaen-9-one?

The canonical SMILES for 5-[[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,2-dimethyl-17-oxa-15-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaen-9-one is CC1(C)O[C@H](COc2ccc3c(c2)C(C)(C)c2oc4ncccc4c2C3=O)[C@@H](CO[Si](C)(C)C(C)(C)C)O1.

What is the InChIKey of 5-[[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,2-dimethyl-17-oxa-15-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaen-9-one?

The InChIKey is GLWYSVRNORRNPQ-DHIUTWEWSA-N. The full InChI is InChI=1S/C30H39NO6Si/c1-28(2,3)38(8,9)34-17-23-22(36-30(6,7)37-23)16-33-18-12-13-19-21(15-18)29(4,5)26-24(25(19)32)20-11-10-14-31-27(20)35-26/h10-15,22-23H,16-17H2,1-9H3/t22-,23-/m1/s1.

What are the key properties of 5-[[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,2-dimethyl-17-oxa-15-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaen-9-one?

5-[[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,2-dimethyl-17-oxa-15-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaen-9-one has a molecular weight of 537.73 g/mol, XLogP of 6.62, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,2-dimethyl-17-oxa-15-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaen-9-one is sourced from PubChem (CID 66834458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 66834458 — identifiers, structure, computed properties (public domain)

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