2-[[(9S,17Z)-13-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,5,9,10-tetramethyl-21-(oxan-2-yl)-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-15-yl]oxy]acetonitrile

C36H51N9O4Si — CID 172573271

About 2-[[(9S,17Z)-13-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,5,9,10-tetramethyl-21-(oxan-2-yl)-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-15-yl]oxy]acetonitrile

2-[[(9S,17Z)-13-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,5,9,10-tetramethyl-21-(oxan-2-yl)-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-15-yl]oxy]acetonitrile (PubChem CID 172573271) has the molecular formula C36H51N9O4Si and a molecular weight of 701.95 g/mol. Its IUPAC name is 2-[[(9S,17Z)-13-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,5,9,10-tetramethyl-21-(oxan-2-yl)-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-15-yl]oxy]acetonitrile.

Molecular Properties

• Compound Name: 2-[[(9S,17Z)-13-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,5,9,10-tetramethyl-21-(oxan-2-yl)-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-15-yl]oxy]acetonitrile
• PubChem CID: 172573271
• Molecular Formula: C36H51N9O4Si
• Molecular Weight: 701.95 g/mol
• Exact Mass: 701.38
• IUPAC Name: 2-[[(9S,17Z)-13-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,5,9,10-tetramethyl-21-(oxan-2-yl)-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-15-yl]oxy]acetonitrile
• SMILES: Cc1nn(C)c2c1-c1cc3c(nn(C4CCCCO4)c3cn1)/C=C/c1c(OCC#N)nn(CCO[Si](C)(C)C(C)(C)C)c1CN(C)[C@@H](C)CO2
• InChI: InChI=1S/C36H51N9O4Si/c1-24-23-48-35-33(25(2)39-43(35)7)29-20-27-28(40-45(30(27)21-38-29)32-12-10-11-17-46-32)14-13-26-31(22-42(24)6)44(41-34(26)47-18-15-37)16-19-49-50(8,9)36(3,4)5/h13-14,20-21,24,32H,10-12,16-19,22-23H2,1-9H3/b14-13+/t24-,32?/m0/s1
• InChIKey: SVSGEYMDKVTNTO-KHFUTQDISA-N
• XLogP: 6.34
• TPSA: 130.30 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	701.95
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(9S,17Z)-13-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,5,9,10-tetramethyl-21-(oxan-2-yl)-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-15-yl]oxy]acetonitrile?

The IUPAC name of 2-[[(9S,17Z)-13-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,5,9,10-tetramethyl-21-(oxan-2-yl)-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-15-yl]oxy]acetonitrile (CID 172573271) is 2-[[(9S,17Z)-13-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,5,9,10-tetramethyl-21-(oxan-2-yl)-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-15-yl]oxy]acetonitrile.

What is the SMILES notation for 2-[[(9S,17Z)-13-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,5,9,10-tetramethyl-21-(oxan-2-yl)-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-15-yl]oxy]acetonitrile?

The canonical SMILES for 2-[[(9S,17Z)-13-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,5,9,10-tetramethyl-21-(oxan-2-yl)-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-15-yl]oxy]acetonitrile is Cc1nn(C)c2c1-c1cc3c(nn(C4CCCCO4)c3cn1)/C=C/c1c(OCC#N)nn(CCO[Si](C)(C)C(C)(C)C)c1CN(C)[C@@H](C)CO2.

What is the InChIKey of 2-[[(9S,17Z)-13-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,5,9,10-tetramethyl-21-(oxan-2-yl)-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-15-yl]oxy]acetonitrile?

The InChIKey is SVSGEYMDKVTNTO-KHFUTQDISA-N. The full InChI is InChI=1S/C36H51N9O4Si/c1-24-23-48-35-33(25(2)39-43(35)7)29-20-27-28(40-45(30(27)21-38-29)32-12-10-11-17-46-32)14-13-26-31(22-42(24)6)44(41-34(26)47-18-15-37)16-19-49-50(8,9)36(3,4)5/h13-14,20-21,24,32H,10-12,16-19,22-23H2,1-9H3/b14-13+/t24-,32?/m0/s1.

What are the key properties of 2-[[(9S,17Z)-13-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,5,9,10-tetramethyl-21-(oxan-2-yl)-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-15-yl]oxy]acetonitrile?

2-[[(9S,17Z)-13-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,5,9,10-tetramethyl-21-(oxan-2-yl)-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-15-yl]oxy]acetonitrile has a molecular weight of 701.95 g/mol, XLogP of 6.34, 7 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(9S,17Z)-13-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,5,9,10-tetramethyl-21-(oxan-2-yl)-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-15-yl]oxy]acetonitrile is sourced from PubChem (CID 172573271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).