(1S,7S,11R,13S,19S,22S,26S,29S,35S,37Z)-29-[(2S)-butan-2-yl]-31-cyclopropyl-7-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-11-ethoxy-3,18,21,25,34-pentamethyl-19-pentan-3-yl-22-(pyrrolidine-1-carbonyl)spiro[3,6,9,15,18,21,25,28,31,34,41-undecazapentacyclo[24.15.10.243,46.135,41.09,13]tetrapentaconta-37,43,45,47,52-pentaene-16,1'-cyclobutane]-2,5,8,14,17,20,24,27,30,33,54-undecone

C79H109F5N12O13 — CID 166109699

About (1S,7S,11R,13S,19S,22S,26S,29S,35S,37Z)-29-[(2S)-butan-2-yl]-31-cyclopropyl-7-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-11-ethoxy-3,18,21,25,34-pentamethyl-19-pentan-3-yl-22-(pyrrolidine-1-carbonyl)spiro[3,6,9,15,18,21,25,28,31,34,41-undecazapentacyclo[24.15.10.243,46.135,41.09,13]tetrapentaconta-37,43,45,47,52-pentaene-16,1'-cyclobutane]-2,5,8,14,17,20,24,27,30,33,54-undecone

(1S,7S,11R,13S,19S,22S,26S,29S,35S,37Z)-29-[(2S)-butan-2-yl]-31-cyclopropyl-7-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-11-ethoxy-3,18,21,25,34-pentamethyl-19-pentan-3-yl-22-(pyrrolidine-1-carbonyl)spiro[3,6,9,15,18,21,25,28,31,34,41-undecazapentacyclo[24.15.10.243,46.135,41.09,13]tetrapentaconta-37,43,45,47,52-pentaene-16,1'-cyclobutane]-2,5,8,14,17,20,24,27,30,33,54-undecone (PubChem CID 166109699) has the molecular formula C79H109F5N12O13 and a molecular weight of 1529.80 g/mol. Its IUPAC name is (1S,7S,11R,13S,19S,22S,26S,29S,35S,37Z)-29-[(2S)-butan-2-yl]-31-cyclopropyl-7-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-11-ethoxy-3,18,21,25,34-pentamethyl-19-pentan-3-yl-22-(pyrrolidine-1-carbonyl)spiro[3,6,9,15,18,21,25,28,31,34,41-undecazapentacyclo[24.15.10.243,46.135,41.09,13]tetrapentaconta-37,43,45,47,52-pentaene-16,1'-cyclobutane]-2,5,8,14,17,20,24,27,30,33,54-undecone.

Molecular Properties

• Compound Name: (1S,7S,11R,13S,19S,22S,26S,29S,35S,37Z)-29-[(2S)-butan-2-yl]-31-cyclopropyl-7-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-11-ethoxy-3,18,21,25,34-pentamethyl-19-pentan-3-yl-22-(pyrrolidine-1-carbonyl)spiro[3,6,9,15,18,21,25,28,31,34,41-undecazapentacyclo[24.15.10.243,46.135,41.09,13]tetrapentaconta-37,43,45,47,52-pentaene-16,1'-cyclobutane]-2,5,8,14,17,20,24,27,30,33,54-undecone
• PubChem CID: 166109699
• Molecular Formula: C79H109F5N12O13
• Molecular Weight: 1529.80 g/mol
• Exact Mass: 1528.82
• IUPAC Name: (1S,7S,11R,13S,19S,22S,26S,29S,35S,37Z)-29-[(2S)-butan-2-yl]-31-cyclopropyl-7-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-11-ethoxy-3,18,21,25,34-pentamethyl-19-pentan-3-yl-22-(pyrrolidine-1-carbonyl)spiro[3,6,9,15,18,21,25,28,31,34,41-undecazapentacyclo[24.15.10.243,46.135,41.09,13]tetrapentaconta-37,43,45,47,52-pentaene-16,1'-cyclobutane]-2,5,8,14,17,20,24,27,30,33,54-undecone
• SMILES: CCOC1CC2C(=O)NC3(CCC3)C(=O)N(C)C(C(CC)CC)C(=O)N(C)C(C(=O)N3CCCC3)CC(=O)N(C)C3CCCC=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(C1CC1)C(=O)C(C(C)CC)NC3=O
• InChI: InChI=1S/C79H109F5N12O13/c1-11-48(5)67-75(106)95(53-32-33-53)47-65(99)90(8)59-26-19-16-20-39-94(74(59)105)62-42-50-29-27-49(28-30-50)24-17-15-18-25-58(69(100)86-67)89(7)64(98)44-61(73(104)93-37-21-22-38-93)91(9)76(107)68(52(12-2)13-3)92(10)77(108)78(35-23-36-78)87-70(101)60-43-54(109-14-4)45-96(60)71(102)57(85-63(97)46-88(6)72(62)103)34-31-51-40-55(80)66(56(81)41-51)79(82,83)84/h16-17,19,24,27-30,40-41,48,52-54,57-62,67-68H,11-15,18,20-23,25-26,31-39,42-47H2,1-10H3,(H,85,97)(H,86,100)(H,87,101)/b19-16-,24-17?
• InChIKey: GRZOFRGHUAHJPQ-IBLBSJBESA-N
• XLogP: 6.18
• TPSA: 279.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1529.80
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'crown_ether', 'substructure': 'N/A'}, {'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)-29-[(2S)-butan-2-yl]-31-cyclopropyl-7-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-11-ethoxy-3,18,21,25,34-pentamethyl-19-pentan-3-yl-22-(pyrrolidine-1-carbonyl)spiro[3,6,9,15,18,21,25,28,31,34,41-undecazapentacyclo[24.15.10.243,46.135,41.09,13]tetrapentaconta-37,43,45,47,52-pentaene-16,1'-cyclobutane]-2,5,8,14,17,20,24,27,30,33,54-undecone?

The IUPAC name of (1S,7S,11R,13S,19S,22S,26S,29S,35S,37Z)-29-[(2S)-butan-2-yl]-31-cyclopropyl-7-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-11-ethoxy-3,18,21,25,34-pentamethyl-19-pentan-3-yl-22-(pyrrolidine-1-carbonyl)spiro[3,6,9,15,18,21,25,28,31,34,41-undecazapentacyclo[24.15.10.243,46.135,41.09,13]tetrapentaconta-37,43,45,47,52-pentaene-16,1'-cyclobutane]-2,5,8,14,17,20,24,27,30,33,54-undecone (CID 166109699) is (1S,7S,11R,13S,19S,22S,26S,29S,35S,37Z)-29-[(2S)-butan-2-yl]-31-cyclopropyl-7-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-11-ethoxy-3,18,21,25,34-pentamethyl-19-pentan-3-yl-22-(pyrrolidine-1-carbonyl)spiro[3,6,9,15,18,21,25,28,31,34,41-undecazapentacyclo[24.15.10.243,46.135,41.09,13]tetrapentaconta-37,43,45,47,52-pentaene-16,1'-cyclobutane]-2,5,8,14,17,20,24,27,30,33,54-undecone.

What is the SMILES notation for (1S,7S,11R,13S,19S,22S,26S,29S,35S,37Z)-29-[(2S)-butan-2-yl]-31-cyclopropyl-7-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-11-ethoxy-3,18,21,25,34-pentamethyl-19-pentan-3-yl-22-(pyrrolidine-1-carbonyl)spiro[3,6,9,15,18,21,25,28,31,34,41-undecazapentacyclo[24.15.10.243,46.135,41.09,13]tetrapentaconta-37,43,45,47,52-pentaene-16,1'-cyclobutane]-2,5,8,14,17,20,24,27,30,33,54-undecone?

The canonical SMILES for (1S,7S,11R,13S,19S,22S,26S,29S,35S,37Z)-29-[(2S)-butan-2-yl]-31-cyclopropyl-7-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-11-ethoxy-3,18,21,25,34-pentamethyl-19-pentan-3-yl-22-(pyrrolidine-1-carbonyl)spiro[3,6,9,15,18,21,25,28,31,34,41-undecazapentacyclo[24.15.10.243,46.135,41.09,13]tetrapentaconta-37,43,45,47,52-pentaene-16,1'-cyclobutane]-2,5,8,14,17,20,24,27,30,33,54-undecone is CCOC1CC2C(=O)NC3(CCC3)C(=O)N(C)C(C(CC)CC)C(=O)N(C)C(C(=O)N3CCCC3)CC(=O)N(C)C3CCCC=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(C1CC1)C(=O)C(C(C)CC)NC3=O.

What is the InChIKey of (1S,7S,11R,13S,19S,22S,26S,29S,35S,37Z)-29-[(2S)-butan-2-yl]-31-cyclopropyl-7-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-11-ethoxy-3,18,21,25,34-pentamethyl-19-pentan-3-yl-22-(pyrrolidine-1-carbonyl)spiro[3,6,9,15,18,21,25,28,31,34,41-undecazapentacyclo[24.15.10.243,46.135,41.09,13]tetrapentaconta-37,43,45,47,52-pentaene-16,1'-cyclobutane]-2,5,8,14,17,20,24,27,30,33,54-undecone?

The InChIKey is GRZOFRGHUAHJPQ-IBLBSJBESA-N. The full InChI is InChI=1S/C79H109F5N12O13/c1-11-48(5)67-75(106)95(53-32-33-53)47-65(99)90(8)59-26-19-16-20-39-94(74(59)105)62-42-50-29-27-49(28-30-50)24-17-15-18-25-58(69(100)86-67)89(7)64(98)44-61(73(104)93-37-21-22-38-93)91(9)76(107)68(52(12-2)13-3)92(10)77(108)78(35-23-36-78)87-70(101)60-43-54(109-14-4)45-96(60)71(102)57(85-63(97)46-88(6)72(62)103)34-31-51-40-55(80)66(56(81)41-51)79(82,83)84/h16-17,19,24,27-30,40-41,48,52-54,57-62,67-68H,11-15,18,20-23,25-26,31-39,42-47H2,1-10H3,(H,85,97)(H,86,100)(H,87,101)/b19-16-,24-17?.

What are the key properties of (1S,7S,11R,13S,19S,22S,26S,29S,35S,37Z)-29-[(2S)-butan-2-yl]-31-cyclopropyl-7-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-11-ethoxy-3,18,21,25,34-pentamethyl-19-pentan-3-yl-22-(pyrrolidine-1-carbonyl)spiro[3,6,9,15,18,21,25,28,31,34,41-undecazapentacyclo[24.15.10.243,46.135,41.09,13]tetrapentaconta-37,43,45,47,52-pentaene-16,1'-cyclobutane]-2,5,8,14,17,20,24,27,30,33,54-undecone?

(1S,7S,11R,13S,19S,22S,26S,29S,35S,37Z)-29-[(2S)-butan-2-yl]-31-cyclopropyl-7-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-11-ethoxy-3,18,21,25,34-pentamethyl-19-pentan-3-yl-22-(pyrrolidine-1-carbonyl)spiro[3,6,9,15,18,21,25,28,31,34,41-undecazapentacyclo[24.15.10.243,46.135,41.09,13]tetrapentaconta-37,43,45,47,52-pentaene-16,1'-cyclobutane]-2,5,8,14,17,20,24,27,30,33,54-undecone has a molecular weight of 1529.80 g/mol, XLogP of 6.18, 12 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)-29-[(2S)-butan-2-yl]-31-cyclopropyl-7-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-11-ethoxy-3,18,21,25,34-pentamethyl-19-pentan-3-yl-22-(pyrrolidine-1-carbonyl)spiro[3,6,9,15,18,21,25,28,31,34,41-undecazapentacyclo[24.15.10.243,46.135,41.09,13]tetrapentaconta-37,43,45,47,52-pentaene-16,1'-cyclobutane]-2,5,8,14,17,20,24,27,30,33,54-undecone is sourced from PubChem (CID 166109699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).