(1S,7R,11R,13S,19S,22S,26S,29S,35S,37Z)-29-[(2S)-butan-2-yl]-19-cyclopentyl-7-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-11-ethoxy-N-ethyl-N,3,18,21,25,31,34-heptamethyl-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-37,43,45,47,53-pentaene-16,1'-cyclobutane]-22-carboxamide

C77H107F5N12O13 — CID 166109794

About (1S,7R,11R,13S,19S,22S,26S,29S,35S,37Z)-29-[(2S)-butan-2-yl]-19-cyclopentyl-7-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-11-ethoxy-N-ethyl-N,3,18,21,25,31,34-heptamethyl-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-37,43,45,47,53-pentaene-16,1'-cyclobutane]-22-carboxamide

(1S,7R,11R,13S,19S,22S,26S,29S,35S,37Z)-29-[(2S)-butan-2-yl]-19-cyclopentyl-7-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-11-ethoxy-N-ethyl-N,3,18,21,25,31,34-heptamethyl-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-37,43,45,47,53-pentaene-16,1'-cyclobutane]-22-carboxamide (PubChem CID 166109794) has the molecular formula C77H107F5N12O13 and a molecular weight of 1503.76 g/mol. Its IUPAC name is (1S,7R,11R,13S,19S,22S,26S,29S,35S,37Z)-29-[(2S)-butan-2-yl]-19-cyclopentyl-7-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-11-ethoxy-N-ethyl-N,3,18,21,25,31,34-heptamethyl-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-37,43,45,47,53-pentaene-16,1'-cyclobutane]-22-carboxamide.

Molecular Properties

• Compound Name: (1S,7R,11R,13S,19S,22S,26S,29S,35S,37Z)-29-[(2S)-butan-2-yl]-19-cyclopentyl-7-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-11-ethoxy-N-ethyl-N,3,18,21,25,31,34-heptamethyl-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-37,43,45,47,53-pentaene-16,1'-cyclobutane]-22-carboxamide
• PubChem CID: 166109794
• Molecular Formula: C77H107F5N12O13
• Molecular Weight: 1503.76 g/mol
• Exact Mass: 1502.80
• IUPAC Name: (1S,7R,11R,13S,19S,22S,26S,29S,35S,37Z)-29-[(2S)-butan-2-yl]-19-cyclopentyl-7-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-11-ethoxy-N-ethyl-N,3,18,21,25,31,34-heptamethyl-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-37,43,45,47,53-pentaene-16,1'-cyclobutane]-22-carboxamide
• SMILES: CCOC1CC2C(=O)NC3(CCC3)C(=O)N(C)C(C3CCCC3)C(=O)N(C)C(C(=O)N(C)CC)CC(=O)N(C)C3CCCCC=Cc4ccc(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/C77H107F5N12O13/c1-12-47(4)65-73(104)88(7)46-63(97)90(9)57-29-20-17-23-38-93(72(57)103)60-41-49-32-30-48(31-33-49)25-18-15-16-19-28-56(67(98)84-65)89(8)62(96)43-59(70(101)86(5)13-2)91(10)74(105)66(51-26-21-22-27-51)92(11)75(106)76(36-24-37-76)85-68(99)58-42-52(107-14-3)44-94(58)69(100)55(83-61(95)45-87(6)71(60)102)35-34-50-39-53(78)64(54(79)40-50)77(80,81)82/h17-18,20,25,30-33,39-40,47,51-52,55-60,65-66H,12-16,19,21-24,26-29,34-38,41-46H2,1-11H3,(H,83,95)(H,84,98)(H,85,99)/b20-17-,25-18?
• InChIKey: QZFXWLPUSCKUGE-YFDNODEXSA-N
• XLogP: 5.65
• TPSA: 279.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1503.76
LogP ≤ 5	5.65
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,7R,11R,13S,19S,22S,26S,29S,35S,37Z)-29-[(2S)-butan-2-yl]-19-cyclopentyl-7-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-11-ethoxy-N-ethyl-N,3,18,21,25,31,34-heptamethyl-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-37,43,45,47,53-pentaene-16,1'-cyclobutane]-22-carboxamide?

The IUPAC name of (1S,7R,11R,13S,19S,22S,26S,29S,35S,37Z)-29-[(2S)-butan-2-yl]-19-cyclopentyl-7-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-11-ethoxy-N-ethyl-N,3,18,21,25,31,34-heptamethyl-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-37,43,45,47,53-pentaene-16,1'-cyclobutane]-22-carboxamide (CID 166109794) is (1S,7R,11R,13S,19S,22S,26S,29S,35S,37Z)-29-[(2S)-butan-2-yl]-19-cyclopentyl-7-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-11-ethoxy-N-ethyl-N,3,18,21,25,31,34-heptamethyl-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-37,43,45,47,53-pentaene-16,1'-cyclobutane]-22-carboxamide.

What is the SMILES notation for (1S,7R,11R,13S,19S,22S,26S,29S,35S,37Z)-29-[(2S)-butan-2-yl]-19-cyclopentyl-7-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-11-ethoxy-N-ethyl-N,3,18,21,25,31,34-heptamethyl-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-37,43,45,47,53-pentaene-16,1'-cyclobutane]-22-carboxamide?

The canonical SMILES for (1S,7R,11R,13S,19S,22S,26S,29S,35S,37Z)-29-[(2S)-butan-2-yl]-19-cyclopentyl-7-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-11-ethoxy-N-ethyl-N,3,18,21,25,31,34-heptamethyl-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-37,43,45,47,53-pentaene-16,1'-cyclobutane]-22-carboxamide is CCOC1CC2C(=O)NC3(CCC3)C(=O)N(C)C(C3CCCC3)C(=O)N(C)C(C(=O)N(C)CC)CC(=O)N(C)C3CCCCC=Cc4ccc(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,7R,11R,13S,19S,22S,26S,29S,35S,37Z)-29-[(2S)-butan-2-yl]-19-cyclopentyl-7-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-11-ethoxy-N-ethyl-N,3,18,21,25,31,34-heptamethyl-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-37,43,45,47,53-pentaene-16,1'-cyclobutane]-22-carboxamide?

The InChIKey is QZFXWLPUSCKUGE-YFDNODEXSA-N. The full InChI is InChI=1S/C77H107F5N12O13/c1-12-47(4)65-73(104)88(7)46-63(97)90(9)57-29-20-17-23-38-93(72(57)103)60-41-49-32-30-48(31-33-49)25-18-15-16-19-28-56(67(98)84-65)89(8)62(96)43-59(70(101)86(5)13-2)91(10)74(105)66(51-26-21-22-27-51)92(11)75(106)76(36-24-37-76)85-68(99)58-42-52(107-14-3)44-94(58)69(100)55(83-61(95)45-87(6)71(60)102)35-34-50-39-53(78)64(54(79)40-50)77(80,81)82/h17-18,20,25,30-33,39-40,47,51-52,55-60,65-66H,12-16,19,21-24,26-29,34-38,41-46H2,1-11H3,(H,83,95)(H,84,98)(H,85,99)/b20-17-,25-18?.

What are the key properties of (1S,7R,11R,13S,19S,22S,26S,29S,35S,37Z)-29-[(2S)-butan-2-yl]-19-cyclopentyl-7-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-11-ethoxy-N-ethyl-N,3,18,21,25,31,34-heptamethyl-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-37,43,45,47,53-pentaene-16,1'-cyclobutane]-22-carboxamide?

(1S,7R,11R,13S,19S,22S,26S,29S,35S,37Z)-29-[(2S)-butan-2-yl]-19-cyclopentyl-7-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-11-ethoxy-N-ethyl-N,3,18,21,25,31,34-heptamethyl-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-37,43,45,47,53-pentaene-16,1'-cyclobutane]-22-carboxamide has a molecular weight of 1503.76 g/mol, XLogP of 5.65, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,7R,11R,13S,19S,22S,26S,29S,35S,37Z)-29-[(2S)-butan-2-yl]-19-cyclopentyl-7-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-11-ethoxy-N-ethyl-N,3,18,21,25,31,34-heptamethyl-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-37,43,45,47,53-pentaene-16,1'-cyclobutane]-22-carboxamide is sourced from PubChem (CID 166109794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).