4-[[(3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-9-yl]methyl]benzonitrile

C66H94ClF3N12O11 — CID 156691288

About 4-[[(3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-9-yl]methyl]benzonitrile

4-[[(3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-9-yl]methyl]benzonitrile (PubChem CID 156691288) has the molecular formula C66H94ClF3N12O11 and a molecular weight of 1324.00 g/mol. Its IUPAC name is 4-[[(3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-9-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[[(3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-9-yl]methyl]benzonitrile
• PubChem CID: 156691288
• Molecular Formula: C66H94ClF3N12O11
• Molecular Weight: 1324.00 g/mol
• Exact Mass: 1322.68
• IUPAC Name: 4-[[(3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-9-yl]methyl]benzonitrile
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)C2(CCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(C#N)cc2)N(C)C(=O)CN(C)C(=O)CN(C)C1=O
• InChI: InChI=1S/C66H94ClF3N12O11/c1-15-41(6)56-62(91)77(10)37-54(85)75(8)38-55(86)80(13)51(34-44-20-22-45(35-71)23-21-44)61(90)76(9)36-52(83)72-48(27-25-43-24-26-46(47(67)33-43)66(68,69)70)60(89)82-30-18-19-49(82)59(88)74-65(28-16-17-29-65)64(93)81(14)57(40(4)5)63(92)78(11)42(7)32-53(84)79(12)50(31-39(2)3)58(87)73-56/h20-24,26,33,39-42,48-51,56-57H,15-19,25,27-32,34,36-38H2,1-14H3,(H,72,83)(H,73,87)(H,74,88)/t41-,42+,48-,49-,50-,51-,56-,57-/m0/s1
• InChIKey: AQYAEQOOOQXBRD-CPKKOAGDSA-N
• XLogP: 4.65
• TPSA: 273.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1324.00
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-9-yl]methyl]benzonitrile?

The IUPAC name of 4-[[(3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-9-yl]methyl]benzonitrile (CID 156691288) is 4-[[(3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-9-yl]methyl]benzonitrile.

What is the SMILES notation for 4-[[(3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-9-yl]methyl]benzonitrile?

The canonical SMILES for 4-[[(3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-9-yl]methyl]benzonitrile is CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)C2(CCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(C#N)cc2)N(C)C(=O)CN(C)C(=O)CN(C)C1=O.

What is the InChIKey of 4-[[(3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-9-yl]methyl]benzonitrile?

The InChIKey is AQYAEQOOOQXBRD-CPKKOAGDSA-N. The full InChI is InChI=1S/C66H94ClF3N12O11/c1-15-41(6)56-62(91)77(10)37-54(85)75(8)38-55(86)80(13)51(34-44-20-22-45(35-71)23-21-44)61(90)76(9)36-52(83)72-48(27-25-43-24-26-46(47(67)33-43)66(68,69)70)60(89)82-30-18-19-49(82)59(88)74-65(28-16-17-29-65)64(93)81(14)57(40(4)5)63(92)78(11)42(7)32-53(84)79(12)50(31-39(2)3)58(87)73-56/h20-24,26,33,39-42,48-51,56-57H,15-19,25,27-32,34,36-38H2,1-14H3,(H,72,83)(H,73,87)(H,74,88)/t41-,42+,48-,49-,50-,51-,56-,57-/m0/s1.

What are the key properties of 4-[[(3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-9-yl]methyl]benzonitrile?

4-[[(3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-9-yl]methyl]benzonitrile has a molecular weight of 1324.00 g/mol, XLogP of 4.65, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-9-yl]methyl]benzonitrile is sourced from PubChem (CID 156691288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).