(4R,7S,13S,16S,22S,31S,34S)-31-[(2S)-butan-2-yl]-22-(cyclohexylmethyl)-16-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4,5,10,10,11,20,23,26,29-nonamethyl-7,13-bis(2-methylpropyl)-1,5,8,11,14,17,20,23,26,29,32-undecazabicyclo[32.4.0]octatriacontane-2,6,9,12,15,18,21,24,27,30,33-undecone

C64H101F4N11O11 — CID 156692083

About (4R,7S,13S,16S,22S,31S,34S)-31-[(2S)-butan-2-yl]-22-(cyclohexylmethyl)-16-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4,5,10,10,11,20,23,26,29-nonamethyl-7,13-bis(2-methylpropyl)-1,5,8,11,14,17,20,23,26,29,32-undecazabicyclo[32.4.0]octatriacontane-2,6,9,12,15,18,21,24,27,30,33-undecone

(4R,7S,13S,16S,22S,31S,34S)-31-[(2S)-butan-2-yl]-22-(cyclohexylmethyl)-16-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4,5,10,10,11,20,23,26,29-nonamethyl-7,13-bis(2-methylpropyl)-1,5,8,11,14,17,20,23,26,29,32-undecazabicyclo[32.4.0]octatriacontane-2,6,9,12,15,18,21,24,27,30,33-undecone (PubChem CID 156692083) has the molecular formula C64H101F4N11O11 and a molecular weight of 1276.57 g/mol. Its IUPAC name is (4R,7S,13S,16S,22S,31S,34S)-31-[(2S)-butan-2-yl]-22-(cyclohexylmethyl)-16-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4,5,10,10,11,20,23,26,29-nonamethyl-7,13-bis(2-methylpropyl)-1,5,8,11,14,17,20,23,26,29,32-undecazabicyclo[32.4.0]octatriacontane-2,6,9,12,15,18,21,24,27,30,33-undecone.

Molecular Properties

• Compound Name: (4R,7S,13S,16S,22S,31S,34S)-31-[(2S)-butan-2-yl]-22-(cyclohexylmethyl)-16-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4,5,10,10,11,20,23,26,29-nonamethyl-7,13-bis(2-methylpropyl)-1,5,8,11,14,17,20,23,26,29,32-undecazabicyclo[32.4.0]octatriacontane-2,6,9,12,15,18,21,24,27,30,33-undecone
• PubChem CID: 156692083
• Molecular Formula: C64H101F4N11O11
• Molecular Weight: 1276.57 g/mol
• Exact Mass: 1275.76
• IUPAC Name: (4R,7S,13S,16S,22S,31S,34S)-31-[(2S)-butan-2-yl]-22-(cyclohexylmethyl)-16-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4,5,10,10,11,20,23,26,29-nonamethyl-7,13-bis(2-methylpropyl)-1,5,8,11,14,17,20,23,26,29,32-undecazabicyclo[32.4.0]octatriacontane-2,6,9,12,15,18,21,24,27,30,33-undecone
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCCN2C(=O)C[C@@H](C)N(C)C(=O)[C@H](CC(C)C)NC(=O)C(C)(C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc2ccc(C(F)(F)F)c(F)c2)NC(=O)CN(C)C(=O)[C@H](CC2CCCCC2)N(C)C(=O)CN(C)C(=O)CN(C)C1=O
• InChI: InChI=1S/C64H101F4N11O11/c1-16-40(6)55-61(89)75(12)36-53(82)73(10)37-54(83)77(14)50(34-42-22-18-17-19-23-42)60(88)74(11)35-51(80)69-46(28-26-43-25-27-44(45(65)33-43)64(66,67)68)56(84)70-48(31-39(4)5)59(87)78(15)63(8,9)62(90)71-47(30-38(2)3)58(86)76(13)41(7)32-52(81)79-29-21-20-24-49(79)57(85)72-55/h25,27,33,38-42,46-50,55H,16-24,26,28-32,34-37H2,1-15H3,(H,69,80)(H,70,84)(H,71,90)(H,72,85)/t40-,41+,46-,47-,48-,49-,50-,55-/m0/s1
• InChIKey: LOBFDEDPUYDDGD-NMQUQXTISA-N
• XLogP: 4.90
• TPSA: 258.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1276.57
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (4R,7S,13S,16S,22S,31S,34S)-31-[(2S)-butan-2-yl]-22-(cyclohexylmethyl)-16-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4,5,10,10,11,20,23,26,29-nonamethyl-7,13-bis(2-methylpropyl)-1,5,8,11,14,17,20,23,26,29,32-undecazabicyclo[32.4.0]octatriacontane-2,6,9,12,15,18,21,24,27,30,33-undecone?

The IUPAC name of (4R,7S,13S,16S,22S,31S,34S)-31-[(2S)-butan-2-yl]-22-(cyclohexylmethyl)-16-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4,5,10,10,11,20,23,26,29-nonamethyl-7,13-bis(2-methylpropyl)-1,5,8,11,14,17,20,23,26,29,32-undecazabicyclo[32.4.0]octatriacontane-2,6,9,12,15,18,21,24,27,30,33-undecone (CID 156692083) is (4R,7S,13S,16S,22S,31S,34S)-31-[(2S)-butan-2-yl]-22-(cyclohexylmethyl)-16-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4,5,10,10,11,20,23,26,29-nonamethyl-7,13-bis(2-methylpropyl)-1,5,8,11,14,17,20,23,26,29,32-undecazabicyclo[32.4.0]octatriacontane-2,6,9,12,15,18,21,24,27,30,33-undecone.

What is the SMILES notation for (4R,7S,13S,16S,22S,31S,34S)-31-[(2S)-butan-2-yl]-22-(cyclohexylmethyl)-16-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4,5,10,10,11,20,23,26,29-nonamethyl-7,13-bis(2-methylpropyl)-1,5,8,11,14,17,20,23,26,29,32-undecazabicyclo[32.4.0]octatriacontane-2,6,9,12,15,18,21,24,27,30,33-undecone?

The canonical SMILES for (4R,7S,13S,16S,22S,31S,34S)-31-[(2S)-butan-2-yl]-22-(cyclohexylmethyl)-16-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4,5,10,10,11,20,23,26,29-nonamethyl-7,13-bis(2-methylpropyl)-1,5,8,11,14,17,20,23,26,29,32-undecazabicyclo[32.4.0]octatriacontane-2,6,9,12,15,18,21,24,27,30,33-undecone is CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCCN2C(=O)C[C@@H](C)N(C)C(=O)[C@H](CC(C)C)NC(=O)C(C)(C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc2ccc(C(F)(F)F)c(F)c2)NC(=O)CN(C)C(=O)[C@H](CC2CCCCC2)N(C)C(=O)CN(C)C(=O)CN(C)C1=O.

What is the InChIKey of (4R,7S,13S,16S,22S,31S,34S)-31-[(2S)-butan-2-yl]-22-(cyclohexylmethyl)-16-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4,5,10,10,11,20,23,26,29-nonamethyl-7,13-bis(2-methylpropyl)-1,5,8,11,14,17,20,23,26,29,32-undecazabicyclo[32.4.0]octatriacontane-2,6,9,12,15,18,21,24,27,30,33-undecone?

The InChIKey is LOBFDEDPUYDDGD-NMQUQXTISA-N. The full InChI is InChI=1S/C64H101F4N11O11/c1-16-40(6)55-61(89)75(12)36-53(82)73(10)37-54(83)77(14)50(34-42-22-18-17-19-23-42)60(88)74(11)35-51(80)69-46(28-26-43-25-27-44(45(65)33-43)64(66,67)68)56(84)70-48(31-39(4)5)59(87)78(15)63(8,9)62(90)71-47(30-38(2)3)58(86)76(13)41(7)32-52(81)79-29-21-20-24-49(79)57(85)72-55/h25,27,33,38-42,46-50,55H,16-24,26,28-32,34-37H2,1-15H3,(H,69,80)(H,70,84)(H,71,90)(H,72,85)/t40-,41+,46-,47-,48-,49-,50-,55-/m0/s1.

What are the key properties of (4R,7S,13S,16S,22S,31S,34S)-31-[(2S)-butan-2-yl]-22-(cyclohexylmethyl)-16-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4,5,10,10,11,20,23,26,29-nonamethyl-7,13-bis(2-methylpropyl)-1,5,8,11,14,17,20,23,26,29,32-undecazabicyclo[32.4.0]octatriacontane-2,6,9,12,15,18,21,24,27,30,33-undecone?

(4R,7S,13S,16S,22S,31S,34S)-31-[(2S)-butan-2-yl]-22-(cyclohexylmethyl)-16-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4,5,10,10,11,20,23,26,29-nonamethyl-7,13-bis(2-methylpropyl)-1,5,8,11,14,17,20,23,26,29,32-undecazabicyclo[32.4.0]octatriacontane-2,6,9,12,15,18,21,24,27,30,33-undecone has a molecular weight of 1276.57 g/mol, XLogP of 4.90, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S,13S,16S,22S,31S,34S)-31-[(2S)-butan-2-yl]-22-(cyclohexylmethyl)-16-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4,5,10,10,11,20,23,26,29-nonamethyl-7,13-bis(2-methylpropyl)-1,5,8,11,14,17,20,23,26,29,32-undecazabicyclo[32.4.0]octatriacontane-2,6,9,12,15,18,21,24,27,30,33-undecone is sourced from PubChem (CID 156692083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).