(8S,11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-cyclohexyl-17-(cyclohexylmethyl)-9,15,18,21,24,30,34,37-octamethyl-29-(2-methylpropyl)-33-(piperidine-1-carbonyl)-8-(piperidin-4-ylmethyl)-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

C77H127ClF3N13O12 — CID 176840525

About (8S,11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-cyclohexyl-17-(cyclohexylmethyl)-9,15,18,21,24,30,34,37-octamethyl-29-(2-methylpropyl)-33-(piperidine-1-carbonyl)-8-(piperidin-4-ylmethyl)-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

(8S,11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-cyclohexyl-17-(cyclohexylmethyl)-9,15,18,21,24,30,34,37-octamethyl-29-(2-methylpropyl)-33-(piperidine-1-carbonyl)-8-(piperidin-4-ylmethyl)-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 176840525) has the molecular formula C77H127ClF3N13O12 and a molecular weight of 1519.39 g/mol. Its IUPAC name is (8S,11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-cyclohexyl-17-(cyclohexylmethyl)-9,15,18,21,24,30,34,37-octamethyl-29-(2-methylpropyl)-33-(piperidine-1-carbonyl)-8-(piperidin-4-ylmethyl)-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: (8S,11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-cyclohexyl-17-(cyclohexylmethyl)-9,15,18,21,24,30,34,37-octamethyl-29-(2-methylpropyl)-33-(piperidine-1-carbonyl)-8-(piperidin-4-ylmethyl)-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: 176840525
• Molecular Formula: C77H127ClF3N13O12
• Molecular Weight: 1519.39 g/mol
• Exact Mass: 1517.94
• IUPAC Name: (8S,11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-cyclohexyl-17-(cyclohexylmethyl)-9,15,18,21,24,30,34,37-octamethyl-29-(2-methylpropyl)-33-(piperidine-1-carbonyl)-8-(piperidin-4-ylmethyl)-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)[C@H](CC2CCNCC2)N(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/C77H127ClF3N13O12/c1-13-50(4)66-73(104)88(7)47-64(97)86(5)48-65(98)90(9)60(44-51-25-17-14-18-26-51)71(102)87(6)46-62(95)83-57(32-30-52-29-31-55(56(78)42-52)77(79,80)81)70(101)91(10)59(43-53-33-37-82-38-34-53)69(100)85-76(35-21-22-36-76)75(106)93(12)67(54-27-19-15-20-28-54)74(105)92(11)61(72(103)94-39-23-16-24-40-94)45-63(96)89(8)58(41-49(2)3)68(99)84-66/h49-61,66-67,82H,13-48H2,1-12H3,(H,83,95)(H,84,99)(H,85,100)/t50-,52?,55?,56?,57-,58-,59-,60-,61-,66-,67-/m0/s1
• InChIKey: MKWZQNQQUMPSRZ-FPFFFQDZSA-N
• XLogP: 6.71
• TPSA: 282.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1519.39
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S,11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-cyclohexyl-17-(cyclohexylmethyl)-9,15,18,21,24,30,34,37-octamethyl-29-(2-methylpropyl)-33-(piperidine-1-carbonyl)-8-(piperidin-4-ylmethyl)-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 (8S,11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-cyclohexyl-17-(cyclohexylmethyl)-9,15,18,21,24,30,34,37-octamethyl-29-(2-methylpropyl)-33-(piperidine-1-carbonyl)-8-(piperidin-4-ylmethyl)-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 176840525) is (8S,11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-cyclohexyl-17-(cyclohexylmethyl)-9,15,18,21,24,30,34,37-octamethyl-29-(2-methylpropyl)-33-(piperidine-1-carbonyl)-8-(piperidin-4-ylmethyl)-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 (8S,11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-cyclohexyl-17-(cyclohexylmethyl)-9,15,18,21,24,30,34,37-octamethyl-29-(2-methylpropyl)-33-(piperidine-1-carbonyl)-8-(piperidin-4-ylmethyl)-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 (8S,11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-cyclohexyl-17-(cyclohexylmethyl)-9,15,18,21,24,30,34,37-octamethyl-29-(2-methylpropyl)-33-(piperidine-1-carbonyl)-8-(piperidin-4-ylmethyl)-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)[C@H](CC2CCNCC2)N(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 (8S,11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-cyclohexyl-17-(cyclohexylmethyl)-9,15,18,21,24,30,34,37-octamethyl-29-(2-methylpropyl)-33-(piperidine-1-carbonyl)-8-(piperidin-4-ylmethyl)-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 MKWZQNQQUMPSRZ-FPFFFQDZSA-N. The full InChI is InChI=1S/C77H127ClF3N13O12/c1-13-50(4)66-73(104)88(7)47-64(97)86(5)48-65(98)90(9)60(44-51-25-17-14-18-26-51)71(102)87(6)46-62(95)83-57(32-30-52-29-31-55(56(78)42-52)77(79,80)81)70(101)91(10)59(43-53-33-37-82-38-34-53)69(100)85-76(35-21-22-36-76)75(106)93(12)67(54-27-19-15-20-28-54)74(105)92(11)61(72(103)94-39-23-16-24-40-94)45-63(96)89(8)58(41-49(2)3)68(99)84-66/h49-61,66-67,82H,13-48H2,1-12H3,(H,83,95)(H,84,99)(H,85,100)/t50-,52?,55?,56?,57-,58-,59-,60-,61-,66-,67-/m0/s1.

What are the key properties of (8S,11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-cyclohexyl-17-(cyclohexylmethyl)-9,15,18,21,24,30,34,37-octamethyl-29-(2-methylpropyl)-33-(piperidine-1-carbonyl)-8-(piperidin-4-ylmethyl)-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?

(8S,11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-cyclohexyl-17-(cyclohexylmethyl)-9,15,18,21,24,30,34,37-octamethyl-29-(2-methylpropyl)-33-(piperidine-1-carbonyl)-8-(piperidin-4-ylmethyl)-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 1519.39 g/mol, XLogP of 6.71, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-cyclohexyl-17-(cyclohexylmethyl)-9,15,18,21,24,30,34,37-octamethyl-29-(2-methylpropyl)-33-(piperidine-1-carbonyl)-8-(piperidin-4-ylmethyl)-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 176840525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).