(4R,7S,13S,16S,22S,31S,34S)-31-[(2S)-butan-2-yl]-22-(cyclohexylmethyl)-4,8,10,10,14,20,23,26,29-nonamethyl-7,13-bis(2-methylpropyl)-16-[2-[4-(trifluoromethyl)phenyl]ethyl]-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

C64H102F3N11O11 — CID 156692167

About (4R,7S,13S,16S,22S,31S,34S)-31-[(2S)-butan-2-yl]-22-(cyclohexylmethyl)-4,8,10,10,14,20,23,26,29-nonamethyl-7,13-bis(2-methylpropyl)-16-[2-[4-(trifluoromethyl)phenyl]ethyl]-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)-4,8,10,10,14,20,23,26,29-nonamethyl-7,13-bis(2-methylpropyl)-16-[2-[4-(trifluoromethyl)phenyl]ethyl]-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 156692167) has the molecular formula C64H102F3N11O11 and a molecular weight of 1258.58 g/mol. Its IUPAC name is (4R,7S,13S,16S,22S,31S,34S)-31-[(2S)-butan-2-yl]-22-(cyclohexylmethyl)-4,8,10,10,14,20,23,26,29-nonamethyl-7,13-bis(2-methylpropyl)-16-[2-[4-(trifluoromethyl)phenyl]ethyl]-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)-4,8,10,10,14,20,23,26,29-nonamethyl-7,13-bis(2-methylpropyl)-16-[2-[4-(trifluoromethyl)phenyl]ethyl]-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: 156692167
• Molecular Formula: C64H102F3N11O11
• Molecular Weight: 1258.58 g/mol
• Exact Mass: 1257.77
• IUPAC Name: (4R,7S,13S,16S,22S,31S,34S)-31-[(2S)-butan-2-yl]-22-(cyclohexylmethyl)-4,8,10,10,14,20,23,26,29-nonamethyl-7,13-bis(2-methylpropyl)-16-[2-[4-(trifluoromethyl)phenyl]ethyl]-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)NC(=O)[C@H](CC(C)C)N(C)C(=O)C(C)(C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CCc2ccc(C(F)(F)F)cc2)NC(=O)CN(C)C(=O)[C@H](CC2CCCCC2)N(C)C(=O)CN(C)C(=O)CN(C)C1=O
• InChI: InChI=1S/C64H102F3N11O11/c1-16-41(6)55-61(88)74(12)37-53(81)72(10)38-54(82)75(13)50(35-44-22-18-17-19-23-44)60(87)73(11)36-51(79)69-46(30-27-43-25-28-45(29-26-43)64(65,66)67)59(86)76(14)49(33-40(4)5)58(85)71-63(8,9)62(89)77(15)48(32-39(2)3)57(84)68-42(7)34-52(80)78-31-21-20-24-47(78)56(83)70-55/h25-26,28-29,39-42,44,46-50,55H,16-24,27,30-38H2,1-15H3,(H,68,84)(H,69,79)(H,70,83)(H,71,85)/t41-,42+,46-,47-,48-,49-,50-,55-/m0/s1
• InChIKey: NCKMJNSKIHAJQR-LJBZMZFVSA-N
• XLogP: 4.76
• TPSA: 258.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1258.58
LogP ≤ 5	4.76
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)-4,8,10,10,14,20,23,26,29-nonamethyl-7,13-bis(2-methylpropyl)-16-[2-[4-(trifluoromethyl)phenyl]ethyl]-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)-4,8,10,10,14,20,23,26,29-nonamethyl-7,13-bis(2-methylpropyl)-16-[2-[4-(trifluoromethyl)phenyl]ethyl]-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 156692167) is (4R,7S,13S,16S,22S,31S,34S)-31-[(2S)-butan-2-yl]-22-(cyclohexylmethyl)-4,8,10,10,14,20,23,26,29-nonamethyl-7,13-bis(2-methylpropyl)-16-[2-[4-(trifluoromethyl)phenyl]ethyl]-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)-4,8,10,10,14,20,23,26,29-nonamethyl-7,13-bis(2-methylpropyl)-16-[2-[4-(trifluoromethyl)phenyl]ethyl]-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)-4,8,10,10,14,20,23,26,29-nonamethyl-7,13-bis(2-methylpropyl)-16-[2-[4-(trifluoromethyl)phenyl]ethyl]-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)NC(=O)[C@H](CC(C)C)N(C)C(=O)C(C)(C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CCc2ccc(C(F)(F)F)cc2)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)-4,8,10,10,14,20,23,26,29-nonamethyl-7,13-bis(2-methylpropyl)-16-[2-[4-(trifluoromethyl)phenyl]ethyl]-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 NCKMJNSKIHAJQR-LJBZMZFVSA-N. The full InChI is InChI=1S/C64H102F3N11O11/c1-16-41(6)55-61(88)74(12)37-53(81)72(10)38-54(82)75(13)50(35-44-22-18-17-19-23-44)60(87)73(11)36-51(79)69-46(30-27-43-25-28-45(29-26-43)64(65,66)67)59(86)76(14)49(33-40(4)5)58(85)71-63(8,9)62(89)77(15)48(32-39(2)3)57(84)68-42(7)34-52(80)78-31-21-20-24-47(78)56(83)70-55/h25-26,28-29,39-42,44,46-50,55H,16-24,27,30-38H2,1-15H3,(H,68,84)(H,69,79)(H,70,83)(H,71,85)/t41-,42+,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)-4,8,10,10,14,20,23,26,29-nonamethyl-7,13-bis(2-methylpropyl)-16-[2-[4-(trifluoromethyl)phenyl]ethyl]-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)-4,8,10,10,14,20,23,26,29-nonamethyl-7,13-bis(2-methylpropyl)-16-[2-[4-(trifluoromethyl)phenyl]ethyl]-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 1258.58 g/mol, XLogP of 4.76, 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)-4,8,10,10,14,20,23,26,29-nonamethyl-7,13-bis(2-methylpropyl)-16-[2-[4-(trifluoromethyl)phenyl]ethyl]-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 156692167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).