(3S,9S,18S,21S,25R,28S,31S)-31-benzyl-18-[(2S)-butan-2-yl]-9-[(4-chlorophenyl)methyl]-7,10,13,16,21,22,25,29,32-nonamethyl-28-(2-methylpropyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-2,5,8,11,14,17,20,23,27,30,33-undecone

C66H91ClF3N11O11 — CID 171917358

About (3S,9S,18S,21S,25R,28S,31S)-31-benzyl-18-[(2S)-butan-2-yl]-9-[(4-chlorophenyl)methyl]-7,10,13,16,21,22,25,29,32-nonamethyl-28-(2-methylpropyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-2,5,8,11,14,17,20,23,27,30,33-undecone

(3S,9S,18S,21S,25R,28S,31S)-31-benzyl-18-[(2S)-butan-2-yl]-9-[(4-chlorophenyl)methyl]-7,10,13,16,21,22,25,29,32-nonamethyl-28-(2-methylpropyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-2,5,8,11,14,17,20,23,27,30,33-undecone (PubChem CID 171917358) has the molecular formula C66H91ClF3N11O11 and a molecular weight of 1306.97 g/mol. Its IUPAC name is (3S,9S,18S,21S,25R,28S,31S)-31-benzyl-18-[(2S)-butan-2-yl]-9-[(4-chlorophenyl)methyl]-7,10,13,16,21,22,25,29,32-nonamethyl-28-(2-methylpropyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-2,5,8,11,14,17,20,23,27,30,33-undecone.

Molecular Properties

• Compound Name: (3S,9S,18S,21S,25R,28S,31S)-31-benzyl-18-[(2S)-butan-2-yl]-9-[(4-chlorophenyl)methyl]-7,10,13,16,21,22,25,29,32-nonamethyl-28-(2-methylpropyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-2,5,8,11,14,17,20,23,27,30,33-undecone
• PubChem CID: 171917358
• Molecular Formula: C66H91ClF3N11O11
• Molecular Weight: 1306.97 g/mol
• Exact Mass: 1305.65
• IUPAC Name: (3S,9S,18S,21S,25R,28S,31S)-31-benzyl-18-[(2S)-butan-2-yl]-9-[(4-chlorophenyl)methyl]-7,10,13,16,21,22,25,29,32-nonamethyl-28-(2-methylpropyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-2,5,8,11,14,17,20,23,27,30,33-undecone
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)C[C@@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)C2CCCN2C(=O)[C@H](CCc2ccc(C(F)(F)F)cc2)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(Cl)cc2)N(C)C(=O)CN(C)C(=O)CN(C)C1=O
• InChI: InChI=1S/C66H91ClF3N11O11/c1-14-41(4)58-65(92)76(9)38-56(84)74(7)39-57(85)78(11)52(36-46-24-29-48(67)30-25-46)62(89)75(8)37-54(82)72-49(31-26-44-22-27-47(28-23-44)66(68,69)70)61(88)81-32-18-21-50(81)63(90)80(13)53(35-45-19-16-15-17-20-45)64(91)79(12)51(33-40(2)3)60(87)71-42(5)34-55(83)77(10)43(6)59(86)73-58/h15-17,19-20,22-25,27-30,40-43,49-53,58H,14,18,21,26,31-39H2,1-13H3,(H,71,87)(H,72,82)(H,73,86)/t41-,42+,43-,49-,50?,51-,52-,53-,58-/m0/s1
• InChIKey: HQXIMNUQWQFICB-SQGUWDLYSA-N
• XLogP: 4.44
• TPSA: 249.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1306.97
LogP ≤ 5	4.44
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,31S)-31-benzyl-18-[(2S)-butan-2-yl]-9-[(4-chlorophenyl)methyl]-7,10,13,16,21,22,25,29,32-nonamethyl-28-(2-methylpropyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-2,5,8,11,14,17,20,23,27,30,33-undecone?

The IUPAC name of (3S,9S,18S,21S,25R,28S,31S)-31-benzyl-18-[(2S)-butan-2-yl]-9-[(4-chlorophenyl)methyl]-7,10,13,16,21,22,25,29,32-nonamethyl-28-(2-methylpropyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-2,5,8,11,14,17,20,23,27,30,33-undecone (CID 171917358) is (3S,9S,18S,21S,25R,28S,31S)-31-benzyl-18-[(2S)-butan-2-yl]-9-[(4-chlorophenyl)methyl]-7,10,13,16,21,22,25,29,32-nonamethyl-28-(2-methylpropyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-2,5,8,11,14,17,20,23,27,30,33-undecone.

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

The canonical SMILES for (3S,9S,18S,21S,25R,28S,31S)-31-benzyl-18-[(2S)-butan-2-yl]-9-[(4-chlorophenyl)methyl]-7,10,13,16,21,22,25,29,32-nonamethyl-28-(2-methylpropyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-2,5,8,11,14,17,20,23,27,30,33-undecone is CC[C@H](C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)C[C@@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)C2CCCN2C(=O)[C@H](CCc2ccc(C(F)(F)F)cc2)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(Cl)cc2)N(C)C(=O)CN(C)C(=O)CN(C)C1=O.

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

The InChIKey is HQXIMNUQWQFICB-SQGUWDLYSA-N. The full InChI is InChI=1S/C66H91ClF3N11O11/c1-14-41(4)58-65(92)76(9)38-56(84)74(7)39-57(85)78(11)52(36-46-24-29-48(67)30-25-46)62(89)75(8)37-54(82)72-49(31-26-44-22-27-47(28-23-44)66(68,69)70)61(88)81-32-18-21-50(81)63(90)80(13)53(35-45-19-16-15-17-20-45)64(91)79(12)51(33-40(2)3)60(87)71-42(5)34-55(83)77(10)43(6)59(86)73-58/h15-17,19-20,22-25,27-30,40-43,49-53,58H,14,18,21,26,31-39H2,1-13H3,(H,71,87)(H,72,82)(H,73,86)/t41-,42+,43-,49-,50?,51-,52-,53-,58-/m0/s1.

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

(3S,9S,18S,21S,25R,28S,31S)-31-benzyl-18-[(2S)-butan-2-yl]-9-[(4-chlorophenyl)methyl]-7,10,13,16,21,22,25,29,32-nonamethyl-28-(2-methylpropyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-2,5,8,11,14,17,20,23,27,30,33-undecone has a molecular weight of 1306.97 g/mol, XLogP of 4.44, 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,31S)-31-benzyl-18-[(2S)-butan-2-yl]-9-[(4-chlorophenyl)methyl]-7,10,13,16,21,22,25,29,32-nonamethyl-28-(2-methylpropyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-2,5,8,11,14,17,20,23,27,30,33-undecone is sourced from PubChem (CID 171917358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).