(3S,9S,18S,21S,25R,28S,31S,34S)-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[32.4.0]octatriacontane-2,5,8,11,14,17,20,23,27,30,33-undecone

C67H93ClF3N11O11 — CID 156691439

About (3S,9S,18S,21S,25R,28S,31S,34S)-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[32.4.0]octatriacontane-2,5,8,11,14,17,20,23,27,30,33-undecone

(3S,9S,18S,21S,25R,28S,31S,34S)-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[32.4.0]octatriacontane-2,5,8,11,14,17,20,23,27,30,33-undecone (PubChem CID 156691439) has the molecular formula C67H93ClF3N11O11 and a molecular weight of 1320.99 g/mol. Its IUPAC name is (3S,9S,18S,21S,25R,28S,31S,34S)-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[32.4.0]octatriacontane-2,5,8,11,14,17,20,23,27,30,33-undecone.

Molecular Properties

• Compound Name: (3S,9S,18S,21S,25R,28S,31S,34S)-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[32.4.0]octatriacontane-2,5,8,11,14,17,20,23,27,30,33-undecone
• PubChem CID: 156691439
• Molecular Formula: C67H93ClF3N11O11
• Molecular Weight: 1320.99 g/mol
• Exact Mass: 1319.67
• IUPAC Name: (3S,9S,18S,21S,25R,28S,31S,34S)-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[32.4.0]octatriacontane-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)[C@@H]2CCCCN2C(=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/C67H93ClF3N11O11/c1-14-42(4)59-66(93)77(9)39-57(85)75(7)40-58(86)79(11)53(37-47-25-30-49(68)31-26-47)63(90)76(8)38-55(83)73-50(32-27-45-23-28-48(29-24-45)67(69,70)71)62(89)82-33-19-18-22-51(82)64(91)81(13)54(36-46-20-16-15-17-21-46)65(92)80(12)52(34-41(2)3)61(88)72-43(5)35-56(84)78(10)44(6)60(87)74-59/h15-17,20-21,23-26,28-31,41-44,50-54,59H,14,18-19,22,27,32-40H2,1-13H3,(H,72,88)(H,73,83)(H,74,87)/t42-,43+,44-,50-,51-,52-,53-,54-,59-/m0/s1
• InChIKey: MBFZWZGCMVDBBN-COVRHONASA-N
• XLogP: 4.83
• TPSA: 249.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1320.99
LogP ≤ 5	4.83
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,34S)-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[32.4.0]octatriacontane-2,5,8,11,14,17,20,23,27,30,33-undecone?

The IUPAC name of (3S,9S,18S,21S,25R,28S,31S,34S)-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[32.4.0]octatriacontane-2,5,8,11,14,17,20,23,27,30,33-undecone (CID 156691439) is (3S,9S,18S,21S,25R,28S,31S,34S)-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[32.4.0]octatriacontane-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,34S)-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[32.4.0]octatriacontane-2,5,8,11,14,17,20,23,27,30,33-undecone?

The canonical SMILES for (3S,9S,18S,21S,25R,28S,31S,34S)-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[32.4.0]octatriacontane-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)[C@@H]2CCCCN2C(=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,34S)-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[32.4.0]octatriacontane-2,5,8,11,14,17,20,23,27,30,33-undecone?

The InChIKey is MBFZWZGCMVDBBN-COVRHONASA-N. The full InChI is InChI=1S/C67H93ClF3N11O11/c1-14-42(4)59-66(93)77(9)39-57(85)75(7)40-58(86)79(11)53(37-47-25-30-49(68)31-26-47)63(90)76(8)38-55(83)73-50(32-27-45-23-28-48(29-24-45)67(69,70)71)62(89)82-33-19-18-22-51(82)64(91)81(13)54(36-46-20-16-15-17-21-46)65(92)80(12)52(34-41(2)3)61(88)72-43(5)35-56(84)78(10)44(6)60(87)74-59/h15-17,20-21,23-26,28-31,41-44,50-54,59H,14,18-19,22,27,32-40H2,1-13H3,(H,72,88)(H,73,83)(H,74,87)/t42-,43+,44-,50-,51-,52-,53-,54-,59-/m0/s1.

What are the key properties of (3S,9S,18S,21S,25R,28S,31S,34S)-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[32.4.0]octatriacontane-2,5,8,11,14,17,20,23,27,30,33-undecone?

(3S,9S,18S,21S,25R,28S,31S,34S)-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[32.4.0]octatriacontane-2,5,8,11,14,17,20,23,27,30,33-undecone has a molecular weight of 1320.99 g/mol, XLogP of 4.83, 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,34S)-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[32.4.0]octatriacontane-2,5,8,11,14,17,20,23,27,30,33-undecone is sourced from PubChem (CID 156691439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).