tert-butyl-[2-[(8S,17E)-24-fluoro-5,8,10-trimethyl-21-(oxan-2-yl)-15-(2-trimethylsilylethoxymethoxy)-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]ethoxy]-dimethylsilane

C40H62FN7O5Si2 — CID 175965873

About tert-butyl-[2-[(8S,17E)-24-fluoro-5,8,10-trimethyl-21-(oxan-2-yl)-15-(2-trimethylsilylethoxymethoxy)-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]ethoxy]-dimethylsilane

tert-butyl-[2-[(8S,17E)-24-fluoro-5,8,10-trimethyl-21-(oxan-2-yl)-15-(2-trimethylsilylethoxymethoxy)-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]ethoxy]-dimethylsilane (PubChem CID 175965873) has the molecular formula C40H62FN7O5Si2 and a molecular weight of 796.15 g/mol. Its IUPAC name is tert-butyl-[2-[(8S,17E)-24-fluoro-5,8,10-trimethyl-21-(oxan-2-yl)-15-(2-trimethylsilylethoxymethoxy)-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]ethoxy]-dimethylsilane.

Molecular Properties

• Compound Name: tert-butyl-[2-[(8S,17E)-24-fluoro-5,8,10-trimethyl-21-(oxan-2-yl)-15-(2-trimethylsilylethoxymethoxy)-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]ethoxy]-dimethylsilane
• PubChem CID: 175965873
• Molecular Formula: C40H62FN7O5Si2
• Molecular Weight: 796.15 g/mol
• Exact Mass: 795.43
• IUPAC Name: tert-butyl-[2-[(8S,17E)-24-fluoro-5,8,10-trimethyl-21-(oxan-2-yl)-15-(2-trimethylsilylethoxymethoxy)-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]ethoxy]-dimethylsilane
• SMILES: C[C@H]1CN(C)Cc2c(c(OCOCC[Si](C)(C)C)nn2CCO[Si](C)(C)C(C)(C)C)/C=C/c2nn(C3CCCCO3)c3cc(F)c(cc23)-c2cnn(C)c2O1
• InChI: InChI=1S/C40H62FN7O5Si2/c1-28-25-45(5)26-36-29(38(51-27-49-20-21-54(7,8)9)44-47(36)17-19-52-55(10,11)40(2,3)4)15-16-34-31-22-30(32-24-42-46(6)39(32)53-28)33(41)23-35(31)48(43-34)37-14-12-13-18-50-37/h15-16,22-24,28,37H,12-14,17-21,25-27H2,1-11H3/b16-15+/t28-,37?/m0/s1
• InChIKey: LVHIQYFAPKKMCQ-OUJOKPLMSA-N
• XLogP: 8.57
• TPSA: 102.85 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	796.15
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[(8S,17E)-24-fluoro-5,8,10-trimethyl-21-(oxan-2-yl)-15-(2-trimethylsilylethoxymethoxy)-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]ethoxy]-dimethylsilane?

The IUPAC name of tert-butyl-[2-[(8S,17E)-24-fluoro-5,8,10-trimethyl-21-(oxan-2-yl)-15-(2-trimethylsilylethoxymethoxy)-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]ethoxy]-dimethylsilane (CID 175965873) is tert-butyl-[2-[(8S,17E)-24-fluoro-5,8,10-trimethyl-21-(oxan-2-yl)-15-(2-trimethylsilylethoxymethoxy)-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]ethoxy]-dimethylsilane.

What is the SMILES notation for tert-butyl-[2-[(8S,17E)-24-fluoro-5,8,10-trimethyl-21-(oxan-2-yl)-15-(2-trimethylsilylethoxymethoxy)-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]ethoxy]-dimethylsilane?

The canonical SMILES for tert-butyl-[2-[(8S,17E)-24-fluoro-5,8,10-trimethyl-21-(oxan-2-yl)-15-(2-trimethylsilylethoxymethoxy)-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]ethoxy]-dimethylsilane is C[C@H]1CN(C)Cc2c(c(OCOCC[Si](C)(C)C)nn2CCO[Si](C)(C)C(C)(C)C)/C=C/c2nn(C3CCCCO3)c3cc(F)c(cc23)-c2cnn(C)c2O1.

What is the InChIKey of tert-butyl-[2-[(8S,17E)-24-fluoro-5,8,10-trimethyl-21-(oxan-2-yl)-15-(2-trimethylsilylethoxymethoxy)-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]ethoxy]-dimethylsilane?

The InChIKey is LVHIQYFAPKKMCQ-OUJOKPLMSA-N. The full InChI is InChI=1S/C40H62FN7O5Si2/c1-28-25-45(5)26-36-29(38(51-27-49-20-21-54(7,8)9)44-47(36)17-19-52-55(10,11)40(2,3)4)15-16-34-31-22-30(32-24-42-46(6)39(32)53-28)33(41)23-35(31)48(43-34)37-14-12-13-18-50-37/h15-16,22-24,28,37H,12-14,17-21,25-27H2,1-11H3/b16-15+/t28-,37?/m0/s1.

What are the key properties of tert-butyl-[2-[(8S,17E)-24-fluoro-5,8,10-trimethyl-21-(oxan-2-yl)-15-(2-trimethylsilylethoxymethoxy)-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]ethoxy]-dimethylsilane?

tert-butyl-[2-[(8S,17E)-24-fluoro-5,8,10-trimethyl-21-(oxan-2-yl)-15-(2-trimethylsilylethoxymethoxy)-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]ethoxy]-dimethylsilane has a molecular weight of 796.15 g/mol, XLogP of 8.57, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[2-[(8S,17E)-24-fluoro-5,8,10-trimethyl-21-(oxan-2-yl)-15-(2-trimethylsilylethoxymethoxy)-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]ethoxy]-dimethylsilane is sourced from PubChem (CID 175965873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).