(3S,9S,18S,21S,25R,28S)-18,28-bis[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-36,36-difluoro-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-9-[[4-(trifluoromethyl)phenyl]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

C66H92ClF8N11O11 — CID 171917577

About (3S,9S,18S,21S,25R,28S)-18,28-bis[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-36,36-difluoro-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-9-[[4-(trifluoromethyl)phenyl]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)-18,28-bis[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-36,36-difluoro-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-9-[[4-(trifluoromethyl)phenyl]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 171917577) has the molecular formula C66H92ClF8N11O11 and a molecular weight of 1402.96 g/mol. Its IUPAC name is (3S,9S,18S,21S,25R,28S)-18,28-bis[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-36,36-difluoro-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-9-[[4-(trifluoromethyl)phenyl]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)-18,28-bis[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-36,36-difluoro-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-9-[[4-(trifluoromethyl)phenyl]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: 171917577
• Molecular Formula: C66H92ClF8N11O11
• Molecular Weight: 1402.96 g/mol
• Exact Mass: 1401.65
• IUPAC Name: (3S,9S,18S,21S,25R,28S)-18,28-bis[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-36,36-difluoro-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-9-[[4-(trifluoromethyl)phenyl]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]([C@@H](C)CC)N(C)C(=O)C2(CCC2)NC(=O)C2CC(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/C66H92ClF8N11O11/c1-15-38(5)54-60(95)81(10)34-52(89)79(8)35-53(90)84(13)48(31-42-18-22-43(23-19-42)65(70,71)72)59(94)80(9)33-50(87)76-46(25-21-41-20-24-44(45(67)30-41)66(73,74)75)58(93)86-36-64(68,69)32-49(86)57(92)78-63(26-17-27-63)62(97)85(14)55(39(6)16-2)61(96)82(11)40(7)29-51(88)83(12)47(28-37(3)4)56(91)77-54/h18-20,22-24,30,37-40,46-49,54-55H,15-17,21,25-29,31-36H2,1-14H3,(H,76,87)(H,77,91)(H,78,92)/t38-,39-,40+,46-,47-,48-,49?,54-,55-/m0/s1
• InChIKey: KFGTYRYMBFLMAD-UBOPNDFFSA-N
• XLogP: 6.04
• TPSA: 249.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1402.96
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3S,9S,18S,21S,25R,28S)-18,28-bis[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-36,36-difluoro-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-9-[[4-(trifluoromethyl)phenyl]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)-18,28-bis[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-36,36-difluoro-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-9-[[4-(trifluoromethyl)phenyl]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 171917577) is (3S,9S,18S,21S,25R,28S)-18,28-bis[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-36,36-difluoro-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-9-[[4-(trifluoromethyl)phenyl]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)-18,28-bis[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-36,36-difluoro-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-9-[[4-(trifluoromethyl)phenyl]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)-18,28-bis[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-36,36-difluoro-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-9-[[4-(trifluoromethyl)phenyl]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]([C@@H](C)CC)N(C)C(=O)C2(CCC2)NC(=O)C2CC(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)-18,28-bis[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-36,36-difluoro-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-9-[[4-(trifluoromethyl)phenyl]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 KFGTYRYMBFLMAD-UBOPNDFFSA-N. The full InChI is InChI=1S/C66H92ClF8N11O11/c1-15-38(5)54-60(95)81(10)34-52(89)79(8)35-53(90)84(13)48(31-42-18-22-43(23-19-42)65(70,71)72)59(94)80(9)33-50(87)76-46(25-21-41-20-24-44(45(67)30-41)66(73,74)75)58(93)86-36-64(68,69)32-49(86)57(92)78-63(26-17-27-63)62(97)85(14)55(39(6)16-2)61(96)82(11)40(7)29-51(88)83(12)47(28-37(3)4)56(91)77-54/h18-20,22-24,30,37-40,46-49,54-55H,15-17,21,25-29,31-36H2,1-14H3,(H,76,87)(H,77,91)(H,78,92)/t38-,39-,40+,46-,47-,48-,49?,54-,55-/m0/s1.

What are the key properties of (3S,9S,18S,21S,25R,28S)-18,28-bis[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-36,36-difluoro-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-9-[[4-(trifluoromethyl)phenyl]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)-18,28-bis[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-36,36-difluoro-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-9-[[4-(trifluoromethyl)phenyl]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 1402.96 g/mol, XLogP of 6.04, 11 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)-18,28-bis[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-36,36-difluoro-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-9-[[4-(trifluoromethyl)phenyl]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 171917577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).