(3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclohexyl-36,36-difluoro-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclobutane]-2,5,8,11,14,17,20,23,27,30,33-undecone

C68H106ClF8N11O11 — CID 176838719

About (3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclohexyl-36,36-difluoro-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclobutane]-2,5,8,11,14,17,20,23,27,30,33-undecone

(3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclohexyl-36,36-difluoro-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclobutane]-2,5,8,11,14,17,20,23,27,30,33-undecone (PubChem CID 176838719) has the molecular formula C68H106ClF8N11O11 and a molecular weight of 1441.10 g/mol. Its IUPAC name is (3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclohexyl-36,36-difluoro-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclobutane]-2,5,8,11,14,17,20,23,27,30,33-undecone.

Molecular Properties

• Compound Name: (3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclohexyl-36,36-difluoro-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclobutane]-2,5,8,11,14,17,20,23,27,30,33-undecone
• PubChem CID: 176838719
• Molecular Formula: C68H106ClF8N11O11
• Molecular Weight: 1441.10 g/mol
• Exact Mass: 1439.76
• IUPAC Name: (3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclohexyl-36,36-difluoro-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclobutane]-2,5,8,11,14,17,20,23,27,30,33-undecone
• 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](C2CCCCC2)N(C)C(=O)C2(CCC2)NC(=O)[C@@H]2CC(F)(F)CN2C(=O)[C@H](CCC2CCC(C(F)(F)F)C(Cl)C2)NC(=O)CN(C)C(=O)[C@H](CC2CCC(C(F)(F)F)CC2)N(C)C(=O)CN(C)C(=O)CN(C)C1=O
• InChI: InChI=1S/C68H106ClF8N11O11/c1-13-40(4)56-62(97)83(8)36-54(91)81(6)37-55(92)86(11)50(33-43-20-24-45(25-21-43)67(72,73)74)61(96)82(7)35-52(89)78-48(27-23-42-22-26-46(47(69)32-42)68(75,76)77)60(95)88-38-66(70,71)34-51(88)59(94)80-65(28-17-29-65)64(99)87(12)57(44-18-15-14-16-19-44)63(98)84(9)41(5)31-53(90)85(10)49(30-39(2)3)58(93)79-56/h39-51,56-57H,13-38H2,1-12H3,(H,78,89)(H,79,93)(H,80,94)/t40-,41+,42?,43?,45?,46?,47?,48-,49-,50-,51-,56-,57-/m0/s1
• InChIKey: XFDCKVMELXTKJZ-HLRPQLRLSA-N
• XLogP: 7.14
• TPSA: 249.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1441.10
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclohexyl-36,36-difluoro-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclobutane]-2,5,8,11,14,17,20,23,27,30,33-undecone?

The IUPAC name of (3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclohexyl-36,36-difluoro-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclobutane]-2,5,8,11,14,17,20,23,27,30,33-undecone (CID 176838719) is (3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclohexyl-36,36-difluoro-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclobutane]-2,5,8,11,14,17,20,23,27,30,33-undecone.

What is the SMILES notation for (3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclohexyl-36,36-difluoro-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclobutane]-2,5,8,11,14,17,20,23,27,30,33-undecone?

The canonical SMILES for (3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclohexyl-36,36-difluoro-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclobutane]-2,5,8,11,14,17,20,23,27,30,33-undecone 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](C2CCCCC2)N(C)C(=O)C2(CCC2)NC(=O)[C@@H]2CC(F)(F)CN2C(=O)[C@H](CCC2CCC(C(F)(F)F)C(Cl)C2)NC(=O)CN(C)C(=O)[C@H](CC2CCC(C(F)(F)F)CC2)N(C)C(=O)CN(C)C(=O)CN(C)C1=O.

What is the InChIKey of (3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclohexyl-36,36-difluoro-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclobutane]-2,5,8,11,14,17,20,23,27,30,33-undecone?

The InChIKey is XFDCKVMELXTKJZ-HLRPQLRLSA-N. The full InChI is InChI=1S/C68H106ClF8N11O11/c1-13-40(4)56-62(97)83(8)36-54(91)81(6)37-55(92)86(11)50(33-43-20-24-45(25-21-43)67(72,73)74)61(96)82(7)35-52(89)78-48(27-23-42-22-26-46(47(69)32-42)68(75,76)77)60(95)88-38-66(70,71)34-51(88)59(94)80-65(28-17-29-65)64(99)87(12)57(44-18-15-14-16-19-44)63(98)84(9)41(5)31-53(90)85(10)49(30-39(2)3)58(93)79-56/h39-51,56-57H,13-38H2,1-12H3,(H,78,89)(H,79,93)(H,80,94)/t40-,41+,42?,43?,45?,46?,47?,48-,49-,50-,51-,56-,57-/m0/s1.

What are the key properties of (3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclohexyl-36,36-difluoro-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclobutane]-2,5,8,11,14,17,20,23,27,30,33-undecone?

(3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclohexyl-36,36-difluoro-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclobutane]-2,5,8,11,14,17,20,23,27,30,33-undecone has a molecular weight of 1441.10 g/mol, XLogP of 7.14, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclohexyl-36,36-difluoro-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclobutane]-2,5,8,11,14,17,20,23,27,30,33-undecone is sourced from PubChem (CID 176838719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).