(2S,8S,12R,14S,20S,23S,27S,30S,36R,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-12-ethoxy-27-hexyl-N,N,4,19,22,26,32,35-octamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-2-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-23-carboxamide

C77H108F8N12O13 — CID 166109765

About (2S,8S,12R,14S,20S,23S,27S,30S,36R,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-12-ethoxy-27-hexyl-N,N,4,19,22,26,32,35-octamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-2-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-23-carboxamide

(2S,8S,12R,14S,20S,23S,27S,30S,36R,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-12-ethoxy-27-hexyl-N,N,4,19,22,26,32,35-octamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-2-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-23-carboxamide (PubChem CID 166109765) has the molecular formula C77H108F8N12O13 and a molecular weight of 1561.77 g/mol. Its IUPAC name is (2S,8S,12R,14S,20S,23S,27S,30S,36R,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-12-ethoxy-27-hexyl-N,N,4,19,22,26,32,35-octamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-2-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-23-carboxamide.

Molecular Properties

• Compound Name: (2S,8S,12R,14S,20S,23S,27S,30S,36R,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-12-ethoxy-27-hexyl-N,N,4,19,22,26,32,35-octamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-2-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-23-carboxamide
• PubChem CID: 166109765
• Molecular Formula: C77H108F8N12O13
• Molecular Weight: 1561.77 g/mol
• Exact Mass: 1560.80
• IUPAC Name: (2S,8S,12R,14S,20S,23S,27S,30S,36R,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-12-ethoxy-27-hexyl-N,N,4,19,22,26,32,35-octamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-2-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-23-carboxamide
• SMILES: CCCCCC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)CC(=O)N(C)[C@@H]2C/C=C\CCN(C2=O)[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)N1C
• InChI: InChI=1S/C77H108F8N12O13/c1-13-16-17-19-27-55-66(101)87-64(46(4)14-2)72(107)91(8)45-62(100)93(10)56-28-20-18-23-37-96(71(56)106)59(40-47-29-32-50(33-30-47)76(80,81)82)70(105)90(7)44-60(98)86-54(34-31-48-38-52(78)63(53(79)39-48)77(83,84)85)68(103)97-43-51(110-15-3)41-57(97)67(102)88-75(35-24-36-75)74(109)95(12)65(49-25-21-22-26-49)73(108)94(11)58(69(104)89(5)6)42-61(99)92(55)9/h18,20,29-30,32-33,38-39,46,49,51,54-59,64-65H,13-17,19,21-28,31,34-37,40-45H2,1-12H3,(H,86,98)(H,87,101)(H,88,102)/b20-18-/t46-,51+,54-,55-,56+,57-,58-,59-,64-,65-/m0/s1
• InChIKey: WRPNKWGRVMENDO-ORAFRIOUSA-N
• XLogP: 6.66
• TPSA: 279.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1561.77
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,8S,12R,14S,20S,23S,27S,30S,36R,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-12-ethoxy-27-hexyl-N,N,4,19,22,26,32,35-octamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-2-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-23-carboxamide?

The IUPAC name of (2S,8S,12R,14S,20S,23S,27S,30S,36R,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-12-ethoxy-27-hexyl-N,N,4,19,22,26,32,35-octamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-2-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-23-carboxamide (CID 166109765) is (2S,8S,12R,14S,20S,23S,27S,30S,36R,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-12-ethoxy-27-hexyl-N,N,4,19,22,26,32,35-octamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-2-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-23-carboxamide.

What is the SMILES notation for (2S,8S,12R,14S,20S,23S,27S,30S,36R,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-12-ethoxy-27-hexyl-N,N,4,19,22,26,32,35-octamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-2-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-23-carboxamide?

The canonical SMILES for (2S,8S,12R,14S,20S,23S,27S,30S,36R,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-12-ethoxy-27-hexyl-N,N,4,19,22,26,32,35-octamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-2-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-23-carboxamide is CCCCCC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)CC(=O)N(C)[C@@H]2C/C=C\CCN(C2=O)[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)N1C.

What is the InChIKey of (2S,8S,12R,14S,20S,23S,27S,30S,36R,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-12-ethoxy-27-hexyl-N,N,4,19,22,26,32,35-octamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-2-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-23-carboxamide?

The InChIKey is WRPNKWGRVMENDO-ORAFRIOUSA-N. The full InChI is InChI=1S/C77H108F8N12O13/c1-13-16-17-19-27-55-66(101)87-64(46(4)14-2)72(107)91(8)45-62(100)93(10)56-28-20-18-23-37-96(71(56)106)59(40-47-29-32-50(33-30-47)76(80,81)82)70(105)90(7)44-60(98)86-54(34-31-48-38-52(78)63(53(79)39-48)77(83,84)85)68(103)97-43-51(110-15-3)41-57(97)67(102)88-75(35-24-36-75)74(109)95(12)65(49-25-21-22-26-49)73(108)94(11)58(69(104)89(5)6)42-61(99)92(55)9/h18,20,29-30,32-33,38-39,46,49,51,54-59,64-65H,13-17,19,21-28,31,34-37,40-45H2,1-12H3,(H,86,98)(H,87,101)(H,88,102)/b20-18-/t46-,51+,54-,55-,56+,57-,58-,59-,64-,65-/m0/s1.

What are the key properties of (2S,8S,12R,14S,20S,23S,27S,30S,36R,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-12-ethoxy-27-hexyl-N,N,4,19,22,26,32,35-octamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-2-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-23-carboxamide?

(2S,8S,12R,14S,20S,23S,27S,30S,36R,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-12-ethoxy-27-hexyl-N,N,4,19,22,26,32,35-octamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-2-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-23-carboxamide has a molecular weight of 1561.77 g/mol, XLogP of 6.66, 16 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,8S,12R,14S,20S,23S,27S,30S,36R,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-12-ethoxy-27-hexyl-N,N,4,19,22,26,32,35-octamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-2-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-23-carboxamide is sourced from PubChem (CID 166109765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).