2-[2-[(11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-cyclohexyl-17-(cyclohexylmethyl)-15,18,21,24,30,34,37-heptamethyl-29-(2-methylpropyl)-7,10,13,16,19,22,25,28,31,35,38-undecaoxo-33-(piperidine-1-carbonyl)-6,9,12,15,18,21,24,27,30,34,37-undecazaspiro[4.33]octatriacontan-9-yl]ethoxy]-N,N-dimethylacetamide

C76H125ClF3N13O14 — CID 176840074

About 2-[2-[(11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-cyclohexyl-17-(cyclohexylmethyl)-15,18,21,24,30,34,37-heptamethyl-29-(2-methylpropyl)-7,10,13,16,19,22,25,28,31,35,38-undecaoxo-33-(piperidine-1-carbonyl)-6,9,12,15,18,21,24,27,30,34,37-undecazaspiro[4.33]octatriacontan-9-yl]ethoxy]-N,N-dimethylacetamide

2-[2-[(11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-cyclohexyl-17-(cyclohexylmethyl)-15,18,21,24,30,34,37-heptamethyl-29-(2-methylpropyl)-7,10,13,16,19,22,25,28,31,35,38-undecaoxo-33-(piperidine-1-carbonyl)-6,9,12,15,18,21,24,27,30,34,37-undecazaspiro[4.33]octatriacontan-9-yl]ethoxy]-N,N-dimethylacetamide (PubChem CID 176840074) has the molecular formula C76H125ClF3N13O14 and a molecular weight of 1537.36 g/mol. Its IUPAC name is 2-[2-[(11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-cyclohexyl-17-(cyclohexylmethyl)-15,18,21,24,30,34,37-heptamethyl-29-(2-methylpropyl)-7,10,13,16,19,22,25,28,31,35,38-undecaoxo-33-(piperidine-1-carbonyl)-6,9,12,15,18,21,24,27,30,34,37-undecazaspiro[4.33]octatriacontan-9-yl]ethoxy]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[2-[(11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-cyclohexyl-17-(cyclohexylmethyl)-15,18,21,24,30,34,37-heptamethyl-29-(2-methylpropyl)-7,10,13,16,19,22,25,28,31,35,38-undecaoxo-33-(piperidine-1-carbonyl)-6,9,12,15,18,21,24,27,30,34,37-undecazaspiro[4.33]octatriacontan-9-yl]ethoxy]-N,N-dimethylacetamide
• PubChem CID: 176840074
• Molecular Formula: C76H125ClF3N13O14
• Molecular Weight: 1537.36 g/mol
• Exact Mass: 1535.91
• IUPAC Name: 2-[2-[(11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-cyclohexyl-17-(cyclohexylmethyl)-15,18,21,24,30,34,37-heptamethyl-29-(2-methylpropyl)-7,10,13,16,19,22,25,28,31,35,38-undecaoxo-33-(piperidine-1-carbonyl)-6,9,12,15,18,21,24,27,30,34,37-undecazaspiro[4.33]octatriacontan-9-yl]ethoxy]-N,N-dimethylacetamide
• 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@H](C2CCCCC2)N(C)C(=O)C2(CCCC2)NC(=O)CN(CCOCC(=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/C76H125ClF3N13O14/c1-14-50(4)66-72(104)87(9)46-63(97)85(7)47-64(98)89(11)58(42-51-26-18-15-19-27-51)70(102)86(8)44-60(94)81-56(33-31-52-30-32-54(55(77)41-52)76(78,79)80)69(101)93(38-39-107-48-65(99)84(5)6)45-61(95)83-75(34-22-23-35-75)74(106)91(13)67(53-28-20-16-21-29-53)73(105)90(12)59(71(103)92-36-24-17-25-37-92)43-62(96)88(10)57(40-49(2)3)68(100)82-66/h49-59,66-67H,14-48H2,1-13H3,(H,81,94)(H,82,100)(H,83,95)/t50-,52?,54?,55?,56-,57-,58-,59-,66-,67-/m0/s1
• InChIKey: KYOVFECOOHYWGX-GUAPJMIHSA-N
• XLogP: 5.43
• TPSA: 299.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1537.36
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-cyclohexyl-17-(cyclohexylmethyl)-15,18,21,24,30,34,37-heptamethyl-29-(2-methylpropyl)-7,10,13,16,19,22,25,28,31,35,38-undecaoxo-33-(piperidine-1-carbonyl)-6,9,12,15,18,21,24,27,30,34,37-undecazaspiro[4.33]octatriacontan-9-yl]ethoxy]-N,N-dimethylacetamide?

The IUPAC name of 2-[2-[(11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-cyclohexyl-17-(cyclohexylmethyl)-15,18,21,24,30,34,37-heptamethyl-29-(2-methylpropyl)-7,10,13,16,19,22,25,28,31,35,38-undecaoxo-33-(piperidine-1-carbonyl)-6,9,12,15,18,21,24,27,30,34,37-undecazaspiro[4.33]octatriacontan-9-yl]ethoxy]-N,N-dimethylacetamide (CID 176840074) is 2-[2-[(11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-cyclohexyl-17-(cyclohexylmethyl)-15,18,21,24,30,34,37-heptamethyl-29-(2-methylpropyl)-7,10,13,16,19,22,25,28,31,35,38-undecaoxo-33-(piperidine-1-carbonyl)-6,9,12,15,18,21,24,27,30,34,37-undecazaspiro[4.33]octatriacontan-9-yl]ethoxy]-N,N-dimethylacetamide.

What is the SMILES notation for 2-[2-[(11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-cyclohexyl-17-(cyclohexylmethyl)-15,18,21,24,30,34,37-heptamethyl-29-(2-methylpropyl)-7,10,13,16,19,22,25,28,31,35,38-undecaoxo-33-(piperidine-1-carbonyl)-6,9,12,15,18,21,24,27,30,34,37-undecazaspiro[4.33]octatriacontan-9-yl]ethoxy]-N,N-dimethylacetamide?

The canonical SMILES for 2-[2-[(11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-cyclohexyl-17-(cyclohexylmethyl)-15,18,21,24,30,34,37-heptamethyl-29-(2-methylpropyl)-7,10,13,16,19,22,25,28,31,35,38-undecaoxo-33-(piperidine-1-carbonyl)-6,9,12,15,18,21,24,27,30,34,37-undecazaspiro[4.33]octatriacontan-9-yl]ethoxy]-N,N-dimethylacetamide 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@H](C2CCCCC2)N(C)C(=O)C2(CCCC2)NC(=O)CN(CCOCC(=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 2-[2-[(11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-cyclohexyl-17-(cyclohexylmethyl)-15,18,21,24,30,34,37-heptamethyl-29-(2-methylpropyl)-7,10,13,16,19,22,25,28,31,35,38-undecaoxo-33-(piperidine-1-carbonyl)-6,9,12,15,18,21,24,27,30,34,37-undecazaspiro[4.33]octatriacontan-9-yl]ethoxy]-N,N-dimethylacetamide?

The InChIKey is KYOVFECOOHYWGX-GUAPJMIHSA-N. The full InChI is InChI=1S/C76H125ClF3N13O14/c1-14-50(4)66-72(104)87(9)46-63(97)85(7)47-64(98)89(11)58(42-51-26-18-15-19-27-51)70(102)86(8)44-60(94)81-56(33-31-52-30-32-54(55(77)41-52)76(78,79)80)69(101)93(38-39-107-48-65(99)84(5)6)45-61(95)83-75(34-22-23-35-75)74(106)91(13)67(53-28-20-16-21-29-53)73(105)90(12)59(71(103)92-36-24-17-25-37-92)43-62(96)88(10)57(40-49(2)3)68(100)82-66/h49-59,66-67H,14-48H2,1-13H3,(H,81,94)(H,82,100)(H,83,95)/t50-,52?,54?,55?,56-,57-,58-,59-,66-,67-/m0/s1.

What are the key properties of 2-[2-[(11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-cyclohexyl-17-(cyclohexylmethyl)-15,18,21,24,30,34,37-heptamethyl-29-(2-methylpropyl)-7,10,13,16,19,22,25,28,31,35,38-undecaoxo-33-(piperidine-1-carbonyl)-6,9,12,15,18,21,24,27,30,34,37-undecazaspiro[4.33]octatriacontan-9-yl]ethoxy]-N,N-dimethylacetamide?

2-[2-[(11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-cyclohexyl-17-(cyclohexylmethyl)-15,18,21,24,30,34,37-heptamethyl-29-(2-methylpropyl)-7,10,13,16,19,22,25,28,31,35,38-undecaoxo-33-(piperidine-1-carbonyl)-6,9,12,15,18,21,24,27,30,34,37-undecazaspiro[4.33]octatriacontan-9-yl]ethoxy]-N,N-dimethylacetamide has a molecular weight of 1537.36 g/mol, XLogP of 5.43, 16 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-cyclohexyl-17-(cyclohexylmethyl)-15,18,21,24,30,34,37-heptamethyl-29-(2-methylpropyl)-7,10,13,16,19,22,25,28,31,35,38-undecaoxo-33-(piperidine-1-carbonyl)-6,9,12,15,18,21,24,27,30,34,37-undecazaspiro[4.33]octatriacontan-9-yl]ethoxy]-N,N-dimethylacetamide is sourced from PubChem (CID 176840074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).