(8S,11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-36-cyclohexyl-17-(cyclohexylmethyl)-9,15,18,21,24,30,34,37-octamethyl-29-(2-methylpropyl)-33-(piperidine-1-carbonyl)-8-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-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

C78H114ClF6N13O12 — CID 156691402

IUPAC(8S,11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-36-cyclohexyl-17-(cyclohexylmethyl)-9,15,18,21,24,30,34,37-octamethyl-29-(2-methylpropyl)-33-(piperidine-1-carbonyl)-8-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-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
SMILESCC[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](Cc2ccc(C(F)(F)F)nc2)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
InChIInChI=1S/C78H114ClF6N13O12/c1-13-49(4)66-73(108)92(7)46-64(101)90(5)47-65(102)94(9)59(41-50-25-17-14-18-26-50)71(106)91(6)45-62(99)87-56(33-30-51-29-32-54(55(79)40-51)77(80,81)82)70(105)95(10)58(42-52-31-34-61(86-44-52)78(83,84)85)69(104)89-76(35-21-22-36-76)75(110)97(12)67(53-27-19-15-20-28-53)74(109)96(11)60(72(107)98-37-23-16-24-38-98)43-63(100)93(8)57(39-48(2)3)68(103)88-66/h29,31-32,34,40,44,48-50,53,56-60,66-67H,13-28,30,33,35-39,41-43,45-47H2,1-12H3,(H,87,99)(H,88,103)(H,89,104)/t49-,56-,57-,58-,59-,60-,66-,67-/m0/s1
InChIKeyICMIUEWNMRYNQY-DGWALIRGSA-N
MW1575.29 g/mol
LogP7.92
Rot. Bonds13

About (8S,11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-36-cyclohexyl-17-(cyclohexylmethyl)-9,15,18,21,24,30,34,37-octamethyl-29-(2-methylpropyl)-33-(piperidine-1-carbonyl)-8-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-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)phenyl]ethyl]-36-cyclohexyl-17-(cyclohexylmethyl)-9,15,18,21,24,30,34,37-octamethyl-29-(2-methylpropyl)-33-(piperidine-1-carbonyl)-8-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-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 156691402) has the molecular formula C78H114ClF6N13O12 and a molecular weight of 1575.29 g/mol. Its IUPAC name is (8S,11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-36-cyclohexyl-17-(cyclohexylmethyl)-9,15,18,21,24,30,34,37-octamethyl-29-(2-methylpropyl)-33-(piperidine-1-carbonyl)-8-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-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)phenyl]ethyl]-36-cyclohexyl-17-(cyclohexylmethyl)-9,15,18,21,24,30,34,37-octamethyl-29-(2-methylpropyl)-33-(piperidine-1-carbonyl)-8-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-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 CID156691402
Molecular FormulaC78H114ClF6N13O12
Molecular Weight1575.29 g/mol
Exact Mass1573.83
IUPAC Name(8S,11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-36-cyclohexyl-17-(cyclohexylmethyl)-9,15,18,21,24,30,34,37-octamethyl-29-(2-methylpropyl)-33-(piperidine-1-carbonyl)-8-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-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
SMILESCC[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](Cc2ccc(C(F)(F)F)nc2)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
InChIInChI=1S/C78H114ClF6N13O12/c1-13-49(4)66-73(108)92(7)46-64(101)90(5)47-65(102)94(9)59(41-50-25-17-14-18-26-50)71(106)91(6)45-62(99)87-56(33-30-51-29-32-54(55(79)40-51)77(80,81)82)70(105)95(10)58(42-52-31-34-61(86-44-52)78(83,84)85)69(104)89-76(35-21-22-36-76)75(110)97(12)67(53-27-19-15-20-28-53)74(109)96(11)60(72(107)98-37-23-16-24-38-98)43-63(100)93(8)57(39-48(2)3)68(103)88-66/h29,31-32,34,40,44,48-50,53,56-60,66-67H,13-28,30,33,35-39,41-43,45-47H2,1-12H3,(H,87,99)(H,88,103)(H,89,104)/t49-,56-,57-,58-,59-,60-,66-,67-/m0/s1
InChIKeyICMIUEWNMRYNQY-DGWALIRGSA-N
XLogP7.92
TPSA282.98 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001575.29
LogP ≤ 57.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze (8S,11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-36-cyclohexyl-17-(cyclohexylmethyl)-9,15,18,21,24,30,34,37-octamethyl-29-(2-methylpropyl)-33-(piperidine-1-carbonyl)-8-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-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 with MolForge

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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)phenyl]ethyl]-36-cyclohexyl-17-(cyclohexylmethyl)-9,15,18,21,24,30,34,37-octamethyl-29-(2-methylpropyl)-33-(piperidine-1-carbonyl)-8-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-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)phenyl]ethyl]-36-cyclohexyl-17-(cyclohexylmethyl)-9,15,18,21,24,30,34,37-octamethyl-29-(2-methylpropyl)-33-(piperidine-1-carbonyl)-8-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-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 156691402) is (8S,11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-36-cyclohexyl-17-(cyclohexylmethyl)-9,15,18,21,24,30,34,37-octamethyl-29-(2-methylpropyl)-33-(piperidine-1-carbonyl)-8-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-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)phenyl]ethyl]-36-cyclohexyl-17-(cyclohexylmethyl)-9,15,18,21,24,30,34,37-octamethyl-29-(2-methylpropyl)-33-(piperidine-1-carbonyl)-8-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-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)phenyl]ethyl]-36-cyclohexyl-17-(cyclohexylmethyl)-9,15,18,21,24,30,34,37-octamethyl-29-(2-methylpropyl)-33-(piperidine-1-carbonyl)-8-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-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](Cc2ccc(C(F)(F)F)nc2)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)phenyl]ethyl]-36-cyclohexyl-17-(cyclohexylmethyl)-9,15,18,21,24,30,34,37-octamethyl-29-(2-methylpropyl)-33-(piperidine-1-carbonyl)-8-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-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 ICMIUEWNMRYNQY-DGWALIRGSA-N. The full InChI is InChI=1S/C78H114ClF6N13O12/c1-13-49(4)66-73(108)92(7)46-64(101)90(5)47-65(102)94(9)59(41-50-25-17-14-18-26-50)71(106)91(6)45-62(99)87-56(33-30-51-29-32-54(55(79)40-51)77(80,81)82)70(105)95(10)58(42-52-31-34-61(86-44-52)78(83,84)85)69(104)89-76(35-21-22-36-76)75(110)97(12)67(53-27-19-15-20-28-53)74(109)96(11)60(72(107)98-37-23-16-24-38-98)43-63(100)93(8)57(39-48(2)3)68(103)88-66/h29,31-32,34,40,44,48-50,53,56-60,66-67H,13-28,30,33,35-39,41-43,45-47H2,1-12H3,(H,87,99)(H,88,103)(H,89,104)/t49-,56-,57-,58-,59-,60-,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)phenyl]ethyl]-36-cyclohexyl-17-(cyclohexylmethyl)-9,15,18,21,24,30,34,37-octamethyl-29-(2-methylpropyl)-33-(piperidine-1-carbonyl)-8-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-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)phenyl]ethyl]-36-cyclohexyl-17-(cyclohexylmethyl)-9,15,18,21,24,30,34,37-octamethyl-29-(2-methylpropyl)-33-(piperidine-1-carbonyl)-8-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-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 1575.29 g/mol, XLogP of 7.92, 13 rotatable bonds, 3 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)phenyl]ethyl]-36-cyclohexyl-17-(cyclohexylmethyl)-9,15,18,21,24,30,34,37-octamethyl-29-(2-methylpropyl)-33-(piperidine-1-carbonyl)-8-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-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 156691402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).