(3R,9S,18S,21S,25S,28R,31S,34S)-31-benzyl-18-[(2S)-butan-2-yl]-9-[(4-chlorophenyl)methyl]-3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,21,22,29,32-octamethyl-28-(2-methylpropyl)-25-(pyrrolidine-1-carbonyl)-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

C70H95ClF4N12O12 — CID 174074286

About (3R,9S,18S,21S,25S,28R,31S,34S)-31-benzyl-18-[(2S)-butan-2-yl]-9-[(4-chlorophenyl)methyl]-3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,21,22,29,32-octamethyl-28-(2-methylpropyl)-25-(pyrrolidine-1-carbonyl)-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

(3R,9S,18S,21S,25S,28R,31S,34S)-31-benzyl-18-[(2S)-butan-2-yl]-9-[(4-chlorophenyl)methyl]-3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,21,22,29,32-octamethyl-28-(2-methylpropyl)-25-(pyrrolidine-1-carbonyl)-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 174074286) has the molecular formula C70H95ClF4N12O12 and a molecular weight of 1408.05 g/mol. Its IUPAC name is (3R,9S,18S,21S,25S,28R,31S,34S)-31-benzyl-18-[(2S)-butan-2-yl]-9-[(4-chlorophenyl)methyl]-3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,21,22,29,32-octamethyl-28-(2-methylpropyl)-25-(pyrrolidine-1-carbonyl)-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: (3R,9S,18S,21S,25S,28R,31S,34S)-31-benzyl-18-[(2S)-butan-2-yl]-9-[(4-chlorophenyl)methyl]-3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,21,22,29,32-octamethyl-28-(2-methylpropyl)-25-(pyrrolidine-1-carbonyl)-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: 174074286
• Molecular Formula: C70H95ClF4N12O12
• Molecular Weight: 1408.05 g/mol
• Exact Mass: 1406.68
• IUPAC Name: (3R,9S,18S,21S,25S,28R,31S,34S)-31-benzyl-18-[(2S)-butan-2-yl]-9-[(4-chlorophenyl)methyl]-3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,21,22,29,32-octamethyl-28-(2-methylpropyl)-25-(pyrrolidine-1-carbonyl)-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(=O)N2CCCC2)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](CCc2ccc(C(F)(F)F)cc2F)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/C70H95ClF4N12O12/c1-13-43(4)61-69(99)81(8)40-59(90)79(6)41-60(91)83(10)55(36-46-23-28-49(71)29-24-46)66(96)80(7)39-57(88)76-51(30-26-47-25-27-48(37-50(47)72)70(73,74)75)65(95)87-33-19-22-53(87)67(97)85(12)56(35-45-20-15-14-16-21-45)68(98)84(11)54(34-42(2)3)63(93)77-52(64(94)86-31-17-18-32-86)38-58(89)82(9)44(5)62(92)78-61/h14-16,20-21,23-25,27-29,37,42-44,51-56,61H,13,17-19,22,26,30-36,38-41H2,1-12H3,(H,76,88)(H,77,93)(H,78,92)/t43-,44-,51+,52-,53-,54+,55-,56-,61-/m0/s1
• InChIKey: CLLPUDWOTJXYCF-ZHPQGONFSA-N
• XLogP: 4.18
• TPSA: 270.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1408.05
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (3R,9S,18S,21S,25S,28R,31S,34S)-31-benzyl-18-[(2S)-butan-2-yl]-9-[(4-chlorophenyl)methyl]-3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,21,22,29,32-octamethyl-28-(2-methylpropyl)-25-(pyrrolidine-1-carbonyl)-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 (3R,9S,18S,21S,25S,28R,31S,34S)-31-benzyl-18-[(2S)-butan-2-yl]-9-[(4-chlorophenyl)methyl]-3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,21,22,29,32-octamethyl-28-(2-methylpropyl)-25-(pyrrolidine-1-carbonyl)-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 174074286) is (3R,9S,18S,21S,25S,28R,31S,34S)-31-benzyl-18-[(2S)-butan-2-yl]-9-[(4-chlorophenyl)methyl]-3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,21,22,29,32-octamethyl-28-(2-methylpropyl)-25-(pyrrolidine-1-carbonyl)-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 (3R,9S,18S,21S,25S,28R,31S,34S)-31-benzyl-18-[(2S)-butan-2-yl]-9-[(4-chlorophenyl)methyl]-3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,21,22,29,32-octamethyl-28-(2-methylpropyl)-25-(pyrrolidine-1-carbonyl)-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 (3R,9S,18S,21S,25S,28R,31S,34S)-31-benzyl-18-[(2S)-butan-2-yl]-9-[(4-chlorophenyl)methyl]-3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,21,22,29,32-octamethyl-28-(2-methylpropyl)-25-(pyrrolidine-1-carbonyl)-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(=O)N2CCCC2)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](CCc2ccc(C(F)(F)F)cc2F)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 (3R,9S,18S,21S,25S,28R,31S,34S)-31-benzyl-18-[(2S)-butan-2-yl]-9-[(4-chlorophenyl)methyl]-3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,21,22,29,32-octamethyl-28-(2-methylpropyl)-25-(pyrrolidine-1-carbonyl)-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 CLLPUDWOTJXYCF-ZHPQGONFSA-N. The full InChI is InChI=1S/C70H95ClF4N12O12/c1-13-43(4)61-69(99)81(8)40-59(90)79(6)41-60(91)83(10)55(36-46-23-28-49(71)29-24-46)66(96)80(7)39-57(88)76-51(30-26-47-25-27-48(37-50(47)72)70(73,74)75)65(95)87-33-19-22-53(87)67(97)85(12)56(35-45-20-15-14-16-21-45)68(98)84(11)54(34-42(2)3)63(93)77-52(64(94)86-31-17-18-32-86)38-58(89)82(9)44(5)62(92)78-61/h14-16,20-21,23-25,27-29,37,42-44,51-56,61H,13,17-19,22,26,30-36,38-41H2,1-12H3,(H,76,88)(H,77,93)(H,78,92)/t43-,44-,51+,52-,53-,54+,55-,56-,61-/m0/s1.

What are the key properties of (3R,9S,18S,21S,25S,28R,31S,34S)-31-benzyl-18-[(2S)-butan-2-yl]-9-[(4-chlorophenyl)methyl]-3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,21,22,29,32-octamethyl-28-(2-methylpropyl)-25-(pyrrolidine-1-carbonyl)-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?

(3R,9S,18S,21S,25S,28R,31S,34S)-31-benzyl-18-[(2S)-butan-2-yl]-9-[(4-chlorophenyl)methyl]-3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,21,22,29,32-octamethyl-28-(2-methylpropyl)-25-(pyrrolidine-1-carbonyl)-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 1408.05 g/mol, XLogP of 4.18, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,9S,18S,21S,25S,28R,31S,34S)-31-benzyl-18-[(2S)-butan-2-yl]-9-[(4-chlorophenyl)methyl]-3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,21,22,29,32-octamethyl-28-(2-methylpropyl)-25-(pyrrolidine-1-carbonyl)-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 174074286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).