(1S,7S,11R,13S,19S,22S,26S,29S,35S,37Z,47E)-29-[(2S)-butan-2-yl]-19-cyclopentyl-7-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-11-ethoxy-N,N,3,3',3',18,21,25,31,34-decamethyl-2,5,8,14,17,20,24,27,30,33,55-undecaoxospiro[3,6,9,15,18,21,25,28,31,34,41-undecazapentacyclo[24.15.11.243,46.135,41.09,13]pentapentaconta-37,47-diene-16,1'-cyclobutane]-22-carboxamide

C78H121F5N12O13 — CID 177258222

About (1S,7S,11R,13S,19S,22S,26S,29S,35S,37Z,47E)-29-[(2S)-butan-2-yl]-19-cyclopentyl-7-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-11-ethoxy-N,N,3,3',3',18,21,25,31,34-decamethyl-2,5,8,14,17,20,24,27,30,33,55-undecaoxospiro[3,6,9,15,18,21,25,28,31,34,41-undecazapentacyclo[24.15.11.243,46.135,41.09,13]pentapentaconta-37,47-diene-16,1'-cyclobutane]-22-carboxamide

(1S,7S,11R,13S,19S,22S,26S,29S,35S,37Z,47E)-29-[(2S)-butan-2-yl]-19-cyclopentyl-7-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-11-ethoxy-N,N,3,3',3',18,21,25,31,34-decamethyl-2,5,8,14,17,20,24,27,30,33,55-undecaoxospiro[3,6,9,15,18,21,25,28,31,34,41-undecazapentacyclo[24.15.11.243,46.135,41.09,13]pentapentaconta-37,47-diene-16,1'-cyclobutane]-22-carboxamide (PubChem CID 177258222) has the molecular formula C78H121F5N12O13 and a molecular weight of 1529.89 g/mol. Its IUPAC name is (1S,7S,11R,13S,19S,22S,26S,29S,35S,37Z,47E)-29-[(2S)-butan-2-yl]-19-cyclopentyl-7-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-11-ethoxy-N,N,3,3',3',18,21,25,31,34-decamethyl-2,5,8,14,17,20,24,27,30,33,55-undecaoxospiro[3,6,9,15,18,21,25,28,31,34,41-undecazapentacyclo[24.15.11.243,46.135,41.09,13]pentapentaconta-37,47-diene-16,1'-cyclobutane]-22-carboxamide.

Molecular Properties

• Compound Name: (1S,7S,11R,13S,19S,22S,26S,29S,35S,37Z,47E)-29-[(2S)-butan-2-yl]-19-cyclopentyl-7-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-11-ethoxy-N,N,3,3',3',18,21,25,31,34-decamethyl-2,5,8,14,17,20,24,27,30,33,55-undecaoxospiro[3,6,9,15,18,21,25,28,31,34,41-undecazapentacyclo[24.15.11.243,46.135,41.09,13]pentapentaconta-37,47-diene-16,1'-cyclobutane]-22-carboxamide
• PubChem CID: 177258222
• Molecular Formula: C78H121F5N12O13
• Molecular Weight: 1529.89 g/mol
• Exact Mass: 1528.91
• IUPAC Name: (1S,7S,11R,13S,19S,22S,26S,29S,35S,37Z,47E)-29-[(2S)-butan-2-yl]-19-cyclopentyl-7-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-11-ethoxy-N,N,3,3',3',18,21,25,31,34-decamethyl-2,5,8,14,17,20,24,27,30,33,55-undecaoxospiro[3,6,9,15,18,21,25,28,31,34,41-undecazapentacyclo[24.15.11.243,46.135,41.09,13]pentapentaconta-37,47-diene-16,1'-cyclobutane]-22-carboxamide
• SMILES: CCOC1CC2C(=O)NC3(CC(C)(C)C3)C(=O)N(C)C(C3CCCC3)C(=O)N(C)C(C(=O)N(C)C)CC(=O)N(C)C3CCCC/C=C/C4CCC(CC4)CC(C(=O)N(C)CC(=O)NC(CCC4CC(F)C(C(F)(F)F)C(F)C4)C(=O)N2C1)N1CC/C=C/CC(C1=O)N(C)C(=O)CN(C)C(=O)C(C(C)CC)NC3=O
• InChI: InChI=1S/C78H121F5N12O13/c1-14-47(3)65-73(105)89(9)44-63(98)91(11)57-29-21-18-24-36-94(72(57)104)60-39-49-32-30-48(31-33-49)25-19-16-17-20-28-56(67(99)85-65)90(10)62(97)41-59(70(102)87(6)7)92(12)74(106)66(51-26-22-23-27-51)93(13)75(107)77(45-76(4,5)46-77)86-68(100)58-40-52(108-15-2)42-95(58)69(101)55(84-61(96)43-88(8)71(60)103)35-34-50-37-53(79)64(54(80)38-50)78(81,82)83/h18-19,21,25,47-60,64-66H,14-17,20,22-24,26-46H2,1-13H3,(H,84,96)(H,85,99)(H,86,100)/b21-18-,25-19+
• InChIKey: CILFSJBIBQDLLB-JQPGZNQJSA-N
• XLogP: 6.51
• TPSA: 279.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1529.89
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,7S,11R,13S,19S,22S,26S,29S,35S,37Z,47E)-29-[(2S)-butan-2-yl]-19-cyclopentyl-7-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-11-ethoxy-N,N,3,3',3',18,21,25,31,34-decamethyl-2,5,8,14,17,20,24,27,30,33,55-undecaoxospiro[3,6,9,15,18,21,25,28,31,34,41-undecazapentacyclo[24.15.11.243,46.135,41.09,13]pentapentaconta-37,47-diene-16,1'-cyclobutane]-22-carboxamide?

The IUPAC name of (1S,7S,11R,13S,19S,22S,26S,29S,35S,37Z,47E)-29-[(2S)-butan-2-yl]-19-cyclopentyl-7-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-11-ethoxy-N,N,3,3',3',18,21,25,31,34-decamethyl-2,5,8,14,17,20,24,27,30,33,55-undecaoxospiro[3,6,9,15,18,21,25,28,31,34,41-undecazapentacyclo[24.15.11.243,46.135,41.09,13]pentapentaconta-37,47-diene-16,1'-cyclobutane]-22-carboxamide (CID 177258222) is (1S,7S,11R,13S,19S,22S,26S,29S,35S,37Z,47E)-29-[(2S)-butan-2-yl]-19-cyclopentyl-7-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-11-ethoxy-N,N,3,3',3',18,21,25,31,34-decamethyl-2,5,8,14,17,20,24,27,30,33,55-undecaoxospiro[3,6,9,15,18,21,25,28,31,34,41-undecazapentacyclo[24.15.11.243,46.135,41.09,13]pentapentaconta-37,47-diene-16,1'-cyclobutane]-22-carboxamide.

What is the SMILES notation for (1S,7S,11R,13S,19S,22S,26S,29S,35S,37Z,47E)-29-[(2S)-butan-2-yl]-19-cyclopentyl-7-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-11-ethoxy-N,N,3,3',3',18,21,25,31,34-decamethyl-2,5,8,14,17,20,24,27,30,33,55-undecaoxospiro[3,6,9,15,18,21,25,28,31,34,41-undecazapentacyclo[24.15.11.243,46.135,41.09,13]pentapentaconta-37,47-diene-16,1'-cyclobutane]-22-carboxamide?

The canonical SMILES for (1S,7S,11R,13S,19S,22S,26S,29S,35S,37Z,47E)-29-[(2S)-butan-2-yl]-19-cyclopentyl-7-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-11-ethoxy-N,N,3,3',3',18,21,25,31,34-decamethyl-2,5,8,14,17,20,24,27,30,33,55-undecaoxospiro[3,6,9,15,18,21,25,28,31,34,41-undecazapentacyclo[24.15.11.243,46.135,41.09,13]pentapentaconta-37,47-diene-16,1'-cyclobutane]-22-carboxamide is CCOC1CC2C(=O)NC3(CC(C)(C)C3)C(=O)N(C)C(C3CCCC3)C(=O)N(C)C(C(=O)N(C)C)CC(=O)N(C)C3CCCC/C=C/C4CCC(CC4)CC(C(=O)N(C)CC(=O)NC(CCC4CC(F)C(C(F)(F)F)C(F)C4)C(=O)N2C1)N1CC/C=C/CC(C1=O)N(C)C(=O)CN(C)C(=O)C(C(C)CC)NC3=O.

What is the InChIKey of (1S,7S,11R,13S,19S,22S,26S,29S,35S,37Z,47E)-29-[(2S)-butan-2-yl]-19-cyclopentyl-7-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-11-ethoxy-N,N,3,3',3',18,21,25,31,34-decamethyl-2,5,8,14,17,20,24,27,30,33,55-undecaoxospiro[3,6,9,15,18,21,25,28,31,34,41-undecazapentacyclo[24.15.11.243,46.135,41.09,13]pentapentaconta-37,47-diene-16,1'-cyclobutane]-22-carboxamide?

The InChIKey is CILFSJBIBQDLLB-JQPGZNQJSA-N. The full InChI is InChI=1S/C78H121F5N12O13/c1-14-47(3)65-73(105)89(9)44-63(98)91(11)57-29-21-18-24-36-94(72(57)104)60-39-49-32-30-48(31-33-49)25-19-16-17-20-28-56(67(99)85-65)90(10)62(97)41-59(70(102)87(6)7)92(12)74(106)66(51-26-22-23-27-51)93(13)75(107)77(45-76(4,5)46-77)86-68(100)58-40-52(108-15-2)42-95(58)69(101)55(84-61(96)43-88(8)71(60)103)35-34-50-37-53(79)64(54(80)38-50)78(81,82)83/h18-19,21,25,47-60,64-66H,14-17,20,22-24,26-46H2,1-13H3,(H,84,96)(H,85,99)(H,86,100)/b21-18-,25-19+.

What are the key properties of (1S,7S,11R,13S,19S,22S,26S,29S,35S,37Z,47E)-29-[(2S)-butan-2-yl]-19-cyclopentyl-7-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-11-ethoxy-N,N,3,3',3',18,21,25,31,34-decamethyl-2,5,8,14,17,20,24,27,30,33,55-undecaoxospiro[3,6,9,15,18,21,25,28,31,34,41-undecazapentacyclo[24.15.11.243,46.135,41.09,13]pentapentaconta-37,47-diene-16,1'-cyclobutane]-22-carboxamide?

(1S,7S,11R,13S,19S,22S,26S,29S,35S,37Z,47E)-29-[(2S)-butan-2-yl]-19-cyclopentyl-7-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-11-ethoxy-N,N,3,3',3',18,21,25,31,34-decamethyl-2,5,8,14,17,20,24,27,30,33,55-undecaoxospiro[3,6,9,15,18,21,25,28,31,34,41-undecazapentacyclo[24.15.11.243,46.135,41.09,13]pentapentaconta-37,47-diene-16,1'-cyclobutane]-22-carboxamide has a molecular weight of 1529.89 g/mol, XLogP of 6.51, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,7S,11R,13S,19S,22S,26S,29S,35S,37Z,47E)-29-[(2S)-butan-2-yl]-19-cyclopentyl-7-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-11-ethoxy-N,N,3,3',3',18,21,25,31,34-decamethyl-2,5,8,14,17,20,24,27,30,33,55-undecaoxospiro[3,6,9,15,18,21,25,28,31,34,41-undecazapentacyclo[24.15.11.243,46.135,41.09,13]pentapentaconta-37,47-diene-16,1'-cyclobutane]-22-carboxamide is sourced from PubChem (CID 177258222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).