4-[(10R,16S,25S,28S,32S)-25-[(2S)-butan-2-yl]-10-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-35-cyclohexyl-16-(cyclohexylmethyl)-14,17,20,23,29,33,36-heptamethyl-28-(2-methylpropyl)-7,9,12,15,18,21,24,27,30,34,37-undecaoxo-32-(piperidine-1-carbonyl)-6,8,11,14,17,20,23,26,29,33,36-undecazaspiro[4.32]heptatriacontan-8-yl]-N,N-dimethylbutanamide

C75H117ClF3N13O13 — CID 174074322

About 4-[(10R,16S,25S,28S,32S)-25-[(2S)-butan-2-yl]-10-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-35-cyclohexyl-16-(cyclohexylmethyl)-14,17,20,23,29,33,36-heptamethyl-28-(2-methylpropyl)-7,9,12,15,18,21,24,27,30,34,37-undecaoxo-32-(piperidine-1-carbonyl)-6,8,11,14,17,20,23,26,29,33,36-undecazaspiro[4.32]heptatriacontan-8-yl]-N,N-dimethylbutanamide

4-[(10R,16S,25S,28S,32S)-25-[(2S)-butan-2-yl]-10-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-35-cyclohexyl-16-(cyclohexylmethyl)-14,17,20,23,29,33,36-heptamethyl-28-(2-methylpropyl)-7,9,12,15,18,21,24,27,30,34,37-undecaoxo-32-(piperidine-1-carbonyl)-6,8,11,14,17,20,23,26,29,33,36-undecazaspiro[4.32]heptatriacontan-8-yl]-N,N-dimethylbutanamide (PubChem CID 174074322) has the molecular formula C75H117ClF3N13O13 and a molecular weight of 1501.29 g/mol. Its IUPAC name is 4-[(10R,16S,25S,28S,32S)-25-[(2S)-butan-2-yl]-10-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-35-cyclohexyl-16-(cyclohexylmethyl)-14,17,20,23,29,33,36-heptamethyl-28-(2-methylpropyl)-7,9,12,15,18,21,24,27,30,34,37-undecaoxo-32-(piperidine-1-carbonyl)-6,8,11,14,17,20,23,26,29,33,36-undecazaspiro[4.32]heptatriacontan-8-yl]-N,N-dimethylbutanamide.

Molecular Properties

• Compound Name: 4-[(10R,16S,25S,28S,32S)-25-[(2S)-butan-2-yl]-10-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-35-cyclohexyl-16-(cyclohexylmethyl)-14,17,20,23,29,33,36-heptamethyl-28-(2-methylpropyl)-7,9,12,15,18,21,24,27,30,34,37-undecaoxo-32-(piperidine-1-carbonyl)-6,8,11,14,17,20,23,26,29,33,36-undecazaspiro[4.32]heptatriacontan-8-yl]-N,N-dimethylbutanamide
• PubChem CID: 174074322
• Molecular Formula: C75H117ClF3N13O13
• Molecular Weight: 1501.29 g/mol
• Exact Mass: 1499.85
• IUPAC Name: 4-[(10R,16S,25S,28S,32S)-25-[(2S)-butan-2-yl]-10-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-35-cyclohexyl-16-(cyclohexylmethyl)-14,17,20,23,29,33,36-heptamethyl-28-(2-methylpropyl)-7,9,12,15,18,21,24,27,30,34,37-undecaoxo-32-(piperidine-1-carbonyl)-6,8,11,14,17,20,23,26,29,33,36-undecazaspiro[4.32]heptatriacontan-8-yl]-N,N-dimethylbutanamide
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N2CCCCC2)N(C)C(=O)C(C2CCCCC2)N(C)C(=O)C2(CCCC2)NC(=O)N(CCCC(=O)N(C)C)C(=O)[C@@H](CCc2ccc(C(F)(F)F)c(Cl)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/C75H117ClF3N13O13/c1-14-49(4)64-70(102)86(9)46-62(96)84(7)47-63(97)88(11)57(43-50-27-18-15-19-28-50)68(100)85(8)45-59(93)80-55(35-33-51-32-34-53(54(76)42-51)75(77,78)79)67(99)92(40-26-31-60(94)83(5)6)73(105)82-74(36-22-23-37-74)72(104)90(13)65(52-29-20-16-21-30-52)71(103)89(12)58(69(101)91-38-24-17-25-39-91)44-61(95)87(10)56(41-48(2)3)66(98)81-64/h32,34,42,48-50,52,55-58,64-65H,14-31,33,35-41,43-47H2,1-13H3,(H,80,93)(H,81,98)(H,82,105)/t49-,55+,56-,57-,58-,64-,65?/m0/s1
• InChIKey: PSMVYAINBNLSNY-NMNJUQDNSA-N
• XLogP: 6.72
• TPSA: 290.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1501.29
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 4-[(10R,16S,25S,28S,32S)-25-[(2S)-butan-2-yl]-10-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-35-cyclohexyl-16-(cyclohexylmethyl)-14,17,20,23,29,33,36-heptamethyl-28-(2-methylpropyl)-7,9,12,15,18,21,24,27,30,34,37-undecaoxo-32-(piperidine-1-carbonyl)-6,8,11,14,17,20,23,26,29,33,36-undecazaspiro[4.32]heptatriacontan-8-yl]-N,N-dimethylbutanamide?

The IUPAC name of 4-[(10R,16S,25S,28S,32S)-25-[(2S)-butan-2-yl]-10-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-35-cyclohexyl-16-(cyclohexylmethyl)-14,17,20,23,29,33,36-heptamethyl-28-(2-methylpropyl)-7,9,12,15,18,21,24,27,30,34,37-undecaoxo-32-(piperidine-1-carbonyl)-6,8,11,14,17,20,23,26,29,33,36-undecazaspiro[4.32]heptatriacontan-8-yl]-N,N-dimethylbutanamide (CID 174074322) is 4-[(10R,16S,25S,28S,32S)-25-[(2S)-butan-2-yl]-10-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-35-cyclohexyl-16-(cyclohexylmethyl)-14,17,20,23,29,33,36-heptamethyl-28-(2-methylpropyl)-7,9,12,15,18,21,24,27,30,34,37-undecaoxo-32-(piperidine-1-carbonyl)-6,8,11,14,17,20,23,26,29,33,36-undecazaspiro[4.32]heptatriacontan-8-yl]-N,N-dimethylbutanamide.

What is the SMILES notation for 4-[(10R,16S,25S,28S,32S)-25-[(2S)-butan-2-yl]-10-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-35-cyclohexyl-16-(cyclohexylmethyl)-14,17,20,23,29,33,36-heptamethyl-28-(2-methylpropyl)-7,9,12,15,18,21,24,27,30,34,37-undecaoxo-32-(piperidine-1-carbonyl)-6,8,11,14,17,20,23,26,29,33,36-undecazaspiro[4.32]heptatriacontan-8-yl]-N,N-dimethylbutanamide?

The canonical SMILES for 4-[(10R,16S,25S,28S,32S)-25-[(2S)-butan-2-yl]-10-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-35-cyclohexyl-16-(cyclohexylmethyl)-14,17,20,23,29,33,36-heptamethyl-28-(2-methylpropyl)-7,9,12,15,18,21,24,27,30,34,37-undecaoxo-32-(piperidine-1-carbonyl)-6,8,11,14,17,20,23,26,29,33,36-undecazaspiro[4.32]heptatriacontan-8-yl]-N,N-dimethylbutanamide is CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N2CCCCC2)N(C)C(=O)C(C2CCCCC2)N(C)C(=O)C2(CCCC2)NC(=O)N(CCCC(=O)N(C)C)C(=O)[C@@H](CCc2ccc(C(F)(F)F)c(Cl)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 4-[(10R,16S,25S,28S,32S)-25-[(2S)-butan-2-yl]-10-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-35-cyclohexyl-16-(cyclohexylmethyl)-14,17,20,23,29,33,36-heptamethyl-28-(2-methylpropyl)-7,9,12,15,18,21,24,27,30,34,37-undecaoxo-32-(piperidine-1-carbonyl)-6,8,11,14,17,20,23,26,29,33,36-undecazaspiro[4.32]heptatriacontan-8-yl]-N,N-dimethylbutanamide?

The InChIKey is PSMVYAINBNLSNY-NMNJUQDNSA-N. The full InChI is InChI=1S/C75H117ClF3N13O13/c1-14-49(4)64-70(102)86(9)46-62(96)84(7)47-63(97)88(11)57(43-50-27-18-15-19-28-50)68(100)85(8)45-59(93)80-55(35-33-51-32-34-53(54(76)42-51)75(77,78)79)67(99)92(40-26-31-60(94)83(5)6)73(105)82-74(36-22-23-37-74)72(104)90(13)65(52-29-20-16-21-30-52)71(103)89(12)58(69(101)91-38-24-17-25-39-91)44-61(95)87(10)56(41-48(2)3)66(98)81-64/h32,34,42,48-50,52,55-58,64-65H,14-31,33,35-41,43-47H2,1-13H3,(H,80,93)(H,81,98)(H,82,105)/t49-,55+,56-,57-,58-,64-,65?/m0/s1.

What are the key properties of 4-[(10R,16S,25S,28S,32S)-25-[(2S)-butan-2-yl]-10-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-35-cyclohexyl-16-(cyclohexylmethyl)-14,17,20,23,29,33,36-heptamethyl-28-(2-methylpropyl)-7,9,12,15,18,21,24,27,30,34,37-undecaoxo-32-(piperidine-1-carbonyl)-6,8,11,14,17,20,23,26,29,33,36-undecazaspiro[4.32]heptatriacontan-8-yl]-N,N-dimethylbutanamide?

4-[(10R,16S,25S,28S,32S)-25-[(2S)-butan-2-yl]-10-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-35-cyclohexyl-16-(cyclohexylmethyl)-14,17,20,23,29,33,36-heptamethyl-28-(2-methylpropyl)-7,9,12,15,18,21,24,27,30,34,37-undecaoxo-32-(piperidine-1-carbonyl)-6,8,11,14,17,20,23,26,29,33,36-undecazaspiro[4.32]heptatriacontan-8-yl]-N,N-dimethylbutanamide has a molecular weight of 1501.29 g/mol, XLogP of 6.72, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(10R,16S,25S,28S,32S)-25-[(2S)-butan-2-yl]-10-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-35-cyclohexyl-16-(cyclohexylmethyl)-14,17,20,23,29,33,36-heptamethyl-28-(2-methylpropyl)-7,9,12,15,18,21,24,27,30,34,37-undecaoxo-32-(piperidine-1-carbonyl)-6,8,11,14,17,20,23,26,29,33,36-undecazaspiro[4.32]heptatriacontan-8-yl]-N,N-dimethylbutanamide is sourced from PubChem (CID 174074322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).