(11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-36-cyclohexyl-17-(cyclohexylmethyl)-15,18,21,24,30,34,37-heptamethyl-29-(2-methylpropyl)-9-(oxetan-3-ylmethyl)-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

C74H114ClF3N12O13 — CID 156691751

About (11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-36-cyclohexyl-17-(cyclohexylmethyl)-15,18,21,24,30,34,37-heptamethyl-29-(2-methylpropyl)-9-(oxetan-3-ylmethyl)-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)-15,18,21,24,30,34,37-heptamethyl-29-(2-methylpropyl)-9-(oxetan-3-ylmethyl)-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 156691751) has the molecular formula C74H114ClF3N12O13 and a molecular weight of 1472.24 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)-15,18,21,24,30,34,37-heptamethyl-29-(2-methylpropyl)-9-(oxetan-3-ylmethyl)-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)-15,18,21,24,30,34,37-heptamethyl-29-(2-methylpropyl)-9-(oxetan-3-ylmethyl)-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: 156691751
• Molecular Formula: C74H114ClF3N12O13
• Molecular Weight: 1472.24 g/mol
• Exact Mass: 1470.83
• 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)-15,18,21,24,30,34,37-heptamethyl-29-(2-methylpropyl)-9-(oxetan-3-ylmethyl)-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(CC2COC2)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/C74H114ClF3N12O13/c1-12-48(4)64-70(100)84(7)43-62(94)82(5)44-63(95)86(9)57(38-49-24-16-13-17-25-49)68(98)83(6)41-59(91)79-55(31-29-50-28-30-53(54(75)37-50)74(76,77)78)67(97)90(40-51-45-103-46-51)42-60(92)81-73(32-20-21-33-73)72(102)88(11)65(52-26-18-14-19-27-52)71(101)87(10)58(69(99)89-34-22-15-23-35-89)39-61(93)85(8)56(36-47(2)3)66(96)80-64/h28,30,37,47-49,51-52,55-58,64-65H,12-27,29,31-36,38-46H2,1-11H3,(H,79,91)(H,80,96)(H,81,92)/t48-,55-,56-,57-,58-,64-,65-/m0/s1
• InChIKey: CTOZAVABIKURDT-RGWYXZHGSA-N
• XLogP: 5.91
• TPSA: 279.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1472.24
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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)-15,18,21,24,30,34,37-heptamethyl-29-(2-methylpropyl)-9-(oxetan-3-ylmethyl)-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)-15,18,21,24,30,34,37-heptamethyl-29-(2-methylpropyl)-9-(oxetan-3-ylmethyl)-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 156691751) is (11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-36-cyclohexyl-17-(cyclohexylmethyl)-15,18,21,24,30,34,37-heptamethyl-29-(2-methylpropyl)-9-(oxetan-3-ylmethyl)-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)-15,18,21,24,30,34,37-heptamethyl-29-(2-methylpropyl)-9-(oxetan-3-ylmethyl)-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)-15,18,21,24,30,34,37-heptamethyl-29-(2-methylpropyl)-9-(oxetan-3-ylmethyl)-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(CC2COC2)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)-15,18,21,24,30,34,37-heptamethyl-29-(2-methylpropyl)-9-(oxetan-3-ylmethyl)-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 CTOZAVABIKURDT-RGWYXZHGSA-N. The full InChI is InChI=1S/C74H114ClF3N12O13/c1-12-48(4)64-70(100)84(7)43-62(94)82(5)44-63(95)86(9)57(38-49-24-16-13-17-25-49)68(98)83(6)41-59(91)79-55(31-29-50-28-30-53(54(75)37-50)74(76,77)78)67(97)90(40-51-45-103-46-51)42-60(92)81-73(32-20-21-33-73)72(102)88(11)65(52-26-18-14-19-27-52)71(101)87(10)58(69(99)89-34-22-15-23-35-89)39-61(93)85(8)56(36-47(2)3)66(96)80-64/h28,30,37,47-49,51-52,55-58,64-65H,12-27,29,31-36,38-46H2,1-11H3,(H,79,91)(H,80,96)(H,81,92)/t48-,55-,56-,57-,58-,64-,65-/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)-15,18,21,24,30,34,37-heptamethyl-29-(2-methylpropyl)-9-(oxetan-3-ylmethyl)-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)-15,18,21,24,30,34,37-heptamethyl-29-(2-methylpropyl)-9-(oxetan-3-ylmethyl)-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 1472.24 g/mol, XLogP of 5.91, 13 rotatable bonds, 3 hydrogen bond donors, and 13 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)-15,18,21,24,30,34,37-heptamethyl-29-(2-methylpropyl)-9-(oxetan-3-ylmethyl)-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 156691751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).