(3S,9S,12S,18S,21S,25S,28S,34S,36R)-18-[(2S)-butan-2-yl]-12-but-3-enyl-28-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-36-ethoxy-N,N,7,13,16,22,26,29-octamethyl-10-(2-methylprop-2-enyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-9-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclobutane]-25-carboxamide

C78H110F8N12O13 — CID 171575966

IUPAC(3S,9S,12S,18S,21S,25S,28S,34S,36R)-18-[(2S)-butan-2-yl]-12-but-3-enyl-28-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-36-ethoxy-N,N,7,13,16,22,26,29-octamethyl-10-(2-methylprop-2-enyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-9-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclobutane]-25-carboxamide
SMILESC=CCC[C@H]1C(=O)N(CC(=C)C)[C@@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N(C)CC(=O)N[C@@H](CCc2cc(F)c(C(F)(F)F)c(F)c2)C(=O)N2C[C@H](OCC)C[C@H]2C(=O)NC2(CCC2)C(=O)N(C)[C@@H](C2CCCC2)C(=O)N(C)[C@H](C(=O)N(C)C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)CC(=O)N1C
InChIInChI=1S/C78H110F8N12O13/c1-17-20-26-56-72(107)97(41-46(6)7)60(38-48-27-30-51(31-28-48)77(81,82)83)71(106)91(11)43-61(99)87-55(32-29-49-36-53(79)64(54(80)37-49)78(84,85)86)69(104)98-42-52(111-19-3)39-58(98)68(103)89-76(33-23-34-76)75(110)96(16)66(50-24-21-22-25-50)74(109)95(15)59(70(105)90(9)10)40-62(100)94(14)57(35-45(4)5)67(102)88-65(47(8)18-2)73(108)92(12)44-63(101)93(56)13/h17,27-28,30-31,36-37,45,47,50,52,55-60,65-66H,1,6,18-26,29,32-35,38-44H2,2-5,7-16H3,(H,87,99)(H,88,102)(H,89,103)/t47-,52+,55-,56-,57-,58-,59-,60-,65-,66-/m0/s1
InChIKeyIJTYMONNMIVQHQ-YBSFNLINSA-N
MW1575.79 g/mol
LogP6.93
Rot. Bonds18

About (3S,9S,12S,18S,21S,25S,28S,34S,36R)-18-[(2S)-butan-2-yl]-12-but-3-enyl-28-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-36-ethoxy-N,N,7,13,16,22,26,29-octamethyl-10-(2-methylprop-2-enyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-9-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclobutane]-25-carboxamide

(3S,9S,12S,18S,21S,25S,28S,34S,36R)-18-[(2S)-butan-2-yl]-12-but-3-enyl-28-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-36-ethoxy-N,N,7,13,16,22,26,29-octamethyl-10-(2-methylprop-2-enyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-9-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclobutane]-25-carboxamide (PubChem CID 171575966) has the molecular formula C78H110F8N12O13 and a molecular weight of 1575.79 g/mol. Its IUPAC name is (3S,9S,12S,18S,21S,25S,28S,34S,36R)-18-[(2S)-butan-2-yl]-12-but-3-enyl-28-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-36-ethoxy-N,N,7,13,16,22,26,29-octamethyl-10-(2-methylprop-2-enyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-9-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclobutane]-25-carboxamide.

Molecular Properties

Compound Name(3S,9S,12S,18S,21S,25S,28S,34S,36R)-18-[(2S)-butan-2-yl]-12-but-3-enyl-28-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-36-ethoxy-N,N,7,13,16,22,26,29-octamethyl-10-(2-methylprop-2-enyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-9-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclobutane]-25-carboxamide
PubChem CID171575966
Molecular FormulaC78H110F8N12O13
Molecular Weight1575.79 g/mol
Exact Mass1574.82
IUPAC Name(3S,9S,12S,18S,21S,25S,28S,34S,36R)-18-[(2S)-butan-2-yl]-12-but-3-enyl-28-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-36-ethoxy-N,N,7,13,16,22,26,29-octamethyl-10-(2-methylprop-2-enyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-9-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclobutane]-25-carboxamide
SMILESC=CCC[C@H]1C(=O)N(CC(=C)C)[C@@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N(C)CC(=O)N[C@@H](CCc2cc(F)c(C(F)(F)F)c(F)c2)C(=O)N2C[C@H](OCC)C[C@H]2C(=O)NC2(CCC2)C(=O)N(C)[C@@H](C2CCCC2)C(=O)N(C)[C@H](C(=O)N(C)C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)CC(=O)N1C
InChIInChI=1S/C78H110F8N12O13/c1-17-20-26-56-72(107)97(41-46(6)7)60(38-48-27-30-51(31-28-48)77(81,82)83)71(106)91(11)43-61(99)87-55(32-29-49-36-53(79)64(54(80)37-49)78(84,85)86)69(104)98-42-52(111-19-3)39-58(98)68(103)89-76(33-23-34-76)75(110)96(16)66(50-24-21-22-25-50)74(109)95(15)59(70(105)90(9)10)40-62(100)94(14)57(35-45(4)5)67(102)88-65(47(8)18-2)73(108)92(12)44-63(101)93(56)13/h17,27-28,30-31,36-37,45,47,50,52,55-60,65-66H,1,6,18-26,29,32-35,38-44H2,2-5,7-16H3,(H,87,99)(H,88,102)(H,89,103)/t47-,52+,55-,56-,57-,58-,59-,60-,65-,66-/m0/s1
InChIKeyIJTYMONNMIVQHQ-YBSFNLINSA-N
XLogP6.93
TPSA279.32 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001575.79
LogP ≤ 56.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (3S,9S,12S,18S,21S,25S,28S,34S,36R)-18-[(2S)-butan-2-yl]-12-but-3-enyl-28-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-36-ethoxy-N,N,7,13,16,22,26,29-octamethyl-10-(2-methylprop-2-enyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-9-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclobutane]-25-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,9S,12S,18S,21S,25S,28S,34S,36R)-18-[(2S)-butan-2-yl]-12-but-3-enyl-28-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-36-ethoxy-N,N,7,13,16,22,26,29-octamethyl-10-(2-methylprop-2-enyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-9-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclobutane]-25-carboxamide?
The IUPAC name of (3S,9S,12S,18S,21S,25S,28S,34S,36R)-18-[(2S)-butan-2-yl]-12-but-3-enyl-28-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-36-ethoxy-N,N,7,13,16,22,26,29-octamethyl-10-(2-methylprop-2-enyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-9-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclobutane]-25-carboxamide (CID 171575966) is (3S,9S,12S,18S,21S,25S,28S,34S,36R)-18-[(2S)-butan-2-yl]-12-but-3-enyl-28-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-36-ethoxy-N,N,7,13,16,22,26,29-octamethyl-10-(2-methylprop-2-enyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-9-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclobutane]-25-carboxamide.
What is the SMILES notation for (3S,9S,12S,18S,21S,25S,28S,34S,36R)-18-[(2S)-butan-2-yl]-12-but-3-enyl-28-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-36-ethoxy-N,N,7,13,16,22,26,29-octamethyl-10-(2-methylprop-2-enyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-9-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclobutane]-25-carboxamide?
The canonical SMILES for (3S,9S,12S,18S,21S,25S,28S,34S,36R)-18-[(2S)-butan-2-yl]-12-but-3-enyl-28-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-36-ethoxy-N,N,7,13,16,22,26,29-octamethyl-10-(2-methylprop-2-enyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-9-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclobutane]-25-carboxamide is C=CCC[C@H]1C(=O)N(CC(=C)C)[C@@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N(C)CC(=O)N[C@@H](CCc2cc(F)c(C(F)(F)F)c(F)c2)C(=O)N2C[C@H](OCC)C[C@H]2C(=O)NC2(CCC2)C(=O)N(C)[C@@H](C2CCCC2)C(=O)N(C)[C@H](C(=O)N(C)C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)CC(=O)N1C.
What is the InChIKey of (3S,9S,12S,18S,21S,25S,28S,34S,36R)-18-[(2S)-butan-2-yl]-12-but-3-enyl-28-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-36-ethoxy-N,N,7,13,16,22,26,29-octamethyl-10-(2-methylprop-2-enyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-9-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclobutane]-25-carboxamide?
The InChIKey is IJTYMONNMIVQHQ-YBSFNLINSA-N. The full InChI is InChI=1S/C78H110F8N12O13/c1-17-20-26-56-72(107)97(41-46(6)7)60(38-48-27-30-51(31-28-48)77(81,82)83)71(106)91(11)43-61(99)87-55(32-29-49-36-53(79)64(54(80)37-49)78(84,85)86)69(104)98-42-52(111-19-3)39-58(98)68(103)89-76(33-23-34-76)75(110)96(16)66(50-24-21-22-25-50)74(109)95(15)59(70(105)90(9)10)40-62(100)94(14)57(35-45(4)5)67(102)88-65(47(8)18-2)73(108)92(12)44-63(101)93(56)13/h17,27-28,30-31,36-37,45,47,50,52,55-60,65-66H,1,6,18-26,29,32-35,38-44H2,2-5,7-16H3,(H,87,99)(H,88,102)(H,89,103)/t47-,52+,55-,56-,57-,58-,59-,60-,65-,66-/m0/s1.
What are the key properties of (3S,9S,12S,18S,21S,25S,28S,34S,36R)-18-[(2S)-butan-2-yl]-12-but-3-enyl-28-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-36-ethoxy-N,N,7,13,16,22,26,29-octamethyl-10-(2-methylprop-2-enyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-9-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclobutane]-25-carboxamide?
(3S,9S,12S,18S,21S,25S,28S,34S,36R)-18-[(2S)-butan-2-yl]-12-but-3-enyl-28-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-36-ethoxy-N,N,7,13,16,22,26,29-octamethyl-10-(2-methylprop-2-enyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-9-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclobutane]-25-carboxamide has a molecular weight of 1575.79 g/mol, XLogP of 6.93, 18 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9S,12S,18S,21S,25S,28S,34S,36R)-18-[(2S)-butan-2-yl]-12-but-3-enyl-28-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-36-ethoxy-N,N,7,13,16,22,26,29-octamethyl-10-(2-methylprop-2-enyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-9-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclobutane]-25-carboxamide is sourced from PubChem (CID 171575966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).