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

C82H117ClF3N13O14 — CID 168737496

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

(11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-36-cyclohexyl-17-(cyclohexylmethyl)-9-[(E)-4-(1,3-dioxoisoindol-2-yl)but-2-enyl]-15,18,21,24,30,34,37-heptamethyl-29-(2-methylpropyl)-33-(piperidine-1-carbonyl)-6,9,12,15,18,21,24,27,30,34,37-undecazaspiro[4.33]octatriacontane-7,10,13,16,19,22,25,28,31,35,38-undecone (PubChem CID 168737496) has the molecular formula C82H117ClF3N13O14 and a molecular weight of 1601.36 g/mol. Its IUPAC name is (11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-36-cyclohexyl-17-(cyclohexylmethyl)-9-[(E)-4-(1,3-dioxoisoindol-2-yl)but-2-enyl]-15,18,21,24,30,34,37-heptamethyl-29-(2-methylpropyl)-33-(piperidine-1-carbonyl)-6,9,12,15,18,21,24,27,30,34,37-undecazaspiro[4.33]octatriacontane-7,10,13,16,19,22,25,28,31,35,38-undecone.

Molecular Properties

• Compound Name: (11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-36-cyclohexyl-17-(cyclohexylmethyl)-9-[(E)-4-(1,3-dioxoisoindol-2-yl)but-2-enyl]-15,18,21,24,30,34,37-heptamethyl-29-(2-methylpropyl)-33-(piperidine-1-carbonyl)-6,9,12,15,18,21,24,27,30,34,37-undecazaspiro[4.33]octatriacontane-7,10,13,16,19,22,25,28,31,35,38-undecone
• PubChem CID: 168737496
• Molecular Formula: C82H117ClF3N13O14
• Molecular Weight: 1601.36 g/mol
• Exact Mass: 1599.85
• IUPAC Name: (11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-36-cyclohexyl-17-(cyclohexylmethyl)-9-[(E)-4-(1,3-dioxoisoindol-2-yl)but-2-enyl]-15,18,21,24,30,34,37-heptamethyl-29-(2-methylpropyl)-33-(piperidine-1-carbonyl)-6,9,12,15,18,21,24,27,30,34,37-undecazaspiro[4.33]octatriacontane-7,10,13,16,19,22,25,28,31,35,38-undecone
• 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(C/C=C/CN2C(=O)c3ccccc3C2=O)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/C82H117ClF3N13O14/c1-12-53(4)70-78(111)92(7)50-68(103)90(5)51-69(104)94(9)63(46-54-28-16-13-17-29-54)76(109)91(6)48-65(100)87-61(37-35-55-34-36-59(60(83)45-55)82(84,85)86)75(108)98(42-26-27-43-99-73(106)57-32-20-21-33-58(57)74(99)107)49-66(101)89-81(38-22-23-39-81)80(113)96(11)71(56-30-18-14-19-31-56)79(112)95(10)64(77(110)97-40-24-15-25-41-97)47-67(102)93(8)62(44-52(2)3)72(105)88-70/h20-21,26-27,32-34,36,45,52-54,56,61-64,70-71H,12-19,22-25,28-31,35,37-44,46-51H2,1-11H3,(H,87,100)(H,88,105)(H,89,101)/b27-26+/t53-,61-,62-,63-,64-,70-,71-/m0/s1
• InChIKey: MEMJVARENDYGBB-WPVNNOFESA-N
• XLogP: 7.11
• TPSA: 307.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1601.36
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-36-cyclohexyl-17-(cyclohexylmethyl)-9-[(E)-4-(1,3-dioxoisoindol-2-yl)but-2-enyl]-15,18,21,24,30,34,37-heptamethyl-29-(2-methylpropyl)-33-(piperidine-1-carbonyl)-6,9,12,15,18,21,24,27,30,34,37-undecazaspiro[4.33]octatriacontane-7,10,13,16,19,22,25,28,31,35,38-undecone (CID 168737496) is (11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-36-cyclohexyl-17-(cyclohexylmethyl)-9-[(E)-4-(1,3-dioxoisoindol-2-yl)but-2-enyl]-15,18,21,24,30,34,37-heptamethyl-29-(2-methylpropyl)-33-(piperidine-1-carbonyl)-6,9,12,15,18,21,24,27,30,34,37-undecazaspiro[4.33]octatriacontane-7,10,13,16,19,22,25,28,31,35,38-undecone.

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

The canonical SMILES for (11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-36-cyclohexyl-17-(cyclohexylmethyl)-9-[(E)-4-(1,3-dioxoisoindol-2-yl)but-2-enyl]-15,18,21,24,30,34,37-heptamethyl-29-(2-methylpropyl)-33-(piperidine-1-carbonyl)-6,9,12,15,18,21,24,27,30,34,37-undecazaspiro[4.33]octatriacontane-7,10,13,16,19,22,25,28,31,35,38-undecone 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(C/C=C/CN2C(=O)c3ccccc3C2=O)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 (11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-36-cyclohexyl-17-(cyclohexylmethyl)-9-[(E)-4-(1,3-dioxoisoindol-2-yl)but-2-enyl]-15,18,21,24,30,34,37-heptamethyl-29-(2-methylpropyl)-33-(piperidine-1-carbonyl)-6,9,12,15,18,21,24,27,30,34,37-undecazaspiro[4.33]octatriacontane-7,10,13,16,19,22,25,28,31,35,38-undecone?

The InChIKey is MEMJVARENDYGBB-WPVNNOFESA-N. The full InChI is InChI=1S/C82H117ClF3N13O14/c1-12-53(4)70-78(111)92(7)50-68(103)90(5)51-69(104)94(9)63(46-54-28-16-13-17-29-54)76(109)91(6)48-65(100)87-61(37-35-55-34-36-59(60(83)45-55)82(84,85)86)75(108)98(42-26-27-43-99-73(106)57-32-20-21-33-58(57)74(99)107)49-66(101)89-81(38-22-23-39-81)80(113)96(11)71(56-30-18-14-19-31-56)79(112)95(10)64(77(110)97-40-24-15-25-41-97)47-67(102)93(8)62(44-52(2)3)72(105)88-70/h20-21,26-27,32-34,36,45,52-54,56,61-64,70-71H,12-19,22-25,28-31,35,37-44,46-51H2,1-11H3,(H,87,100)(H,88,105)(H,89,101)/b27-26+/t53-,61-,62-,63-,64-,70-,71-/m0/s1.

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

(11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-36-cyclohexyl-17-(cyclohexylmethyl)-9-[(E)-4-(1,3-dioxoisoindol-2-yl)but-2-enyl]-15,18,21,24,30,34,37-heptamethyl-29-(2-methylpropyl)-33-(piperidine-1-carbonyl)-6,9,12,15,18,21,24,27,30,34,37-undecazaspiro[4.33]octatriacontane-7,10,13,16,19,22,25,28,31,35,38-undecone has a molecular weight of 1601.36 g/mol, XLogP of 7.11, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-36-cyclohexyl-17-(cyclohexylmethyl)-9-[(E)-4-(1,3-dioxoisoindol-2-yl)but-2-enyl]-15,18,21,24,30,34,37-heptamethyl-29-(2-methylpropyl)-33-(piperidine-1-carbonyl)-6,9,12,15,18,21,24,27,30,34,37-undecazaspiro[4.33]octatriacontane-7,10,13,16,19,22,25,28,31,35,38-undecone is sourced from PubChem (CID 168737496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).