(1S,7S,11R,13S,19S,22S,26S,29S,35S,37Z,47E)-29-[(2S)-butan-2-yl]-19-cyclopentyl-11-ethoxy-N-ethyl-7-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]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-37,47-diene-16,1'-cyclobutane]-22-carboxamide

C78H123F3N12O14 — CID 177258622

About (1S,7S,11R,13S,19S,22S,26S,29S,35S,37Z,47E)-29-[(2S)-butan-2-yl]-19-cyclopentyl-11-ethoxy-N-ethyl-7-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]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-37,47-diene-16,1'-cyclobutane]-22-carboxamide

(1S,7S,11R,13S,19S,22S,26S,29S,35S,37Z,47E)-29-[(2S)-butan-2-yl]-19-cyclopentyl-11-ethoxy-N-ethyl-7-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]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-37,47-diene-16,1'-cyclobutane]-22-carboxamide (PubChem CID 177258622) has the molecular formula C78H123F3N12O14 and a molecular weight of 1509.91 g/mol. Its IUPAC name is (1S,7S,11R,13S,19S,22S,26S,29S,35S,37Z,47E)-29-[(2S)-butan-2-yl]-19-cyclopentyl-11-ethoxy-N-ethyl-7-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]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-37,47-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-11-ethoxy-N-ethyl-7-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]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-37,47-diene-16,1'-cyclobutane]-22-carboxamide
• PubChem CID: 177258622
• Molecular Formula: C78H123F3N12O14
• Molecular Weight: 1509.91 g/mol
• Exact Mass: 1508.92
• IUPAC Name: (1S,7S,11R,13S,19S,22S,26S,29S,35S,37Z,47E)-29-[(2S)-butan-2-yl]-19-cyclopentyl-11-ethoxy-N-ethyl-7-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]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-37,47-diene-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)C3CCCC/C=C/C4CCC(CC4)CC(C(=O)N(C)CC(=O)NC(CCC4CCC(C(F)(F)F)C(OC)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/C78H123F3N12O14/c1-13-49(4)66-74(103)87(7)48-65(96)89(9)58-30-21-18-24-41-92(73(58)102)61-42-51-33-31-50(32-34-51)26-19-16-17-20-29-57(68(97)83-66)88(8)64(95)45-60(71(100)85(5)14-2)90(10)75(104)67(53-27-22-23-28-53)91(11)76(105)77(39-25-40-77)84-69(98)59-44-54(107-15-3)46-93(59)70(99)56(82-63(94)47-86(6)72(61)101)38-36-52-35-37-55(78(79,80)81)62(43-52)106-12/h18-19,21,26,49-62,66-67H,13-17,20,22-25,27-48H2,1-12H3,(H,82,94)(H,83,97)(H,84,98)/b21-18-,26-19+
• InChIKey: UHCJZVDCVBBESE-RABKSQAHSA-N
• XLogP: 5.99
• TPSA: 288.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1509.91
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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-11-ethoxy-N-ethyl-7-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]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-37,47-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-11-ethoxy-N-ethyl-7-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]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-37,47-diene-16,1'-cyclobutane]-22-carboxamide (CID 177258622) is (1S,7S,11R,13S,19S,22S,26S,29S,35S,37Z,47E)-29-[(2S)-butan-2-yl]-19-cyclopentyl-11-ethoxy-N-ethyl-7-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]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-37,47-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-11-ethoxy-N-ethyl-7-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]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-37,47-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-11-ethoxy-N-ethyl-7-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]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-37,47-diene-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)C3CCCC/C=C/C4CCC(CC4)CC(C(=O)N(C)CC(=O)NC(CCC4CCC(C(F)(F)F)C(OC)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-11-ethoxy-N-ethyl-7-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]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-37,47-diene-16,1'-cyclobutane]-22-carboxamide?

The InChIKey is UHCJZVDCVBBESE-RABKSQAHSA-N. The full InChI is InChI=1S/C78H123F3N12O14/c1-13-49(4)66-74(103)87(7)48-65(96)89(9)58-30-21-18-24-41-92(73(58)102)61-42-51-33-31-50(32-34-51)26-19-16-17-20-29-57(68(97)83-66)88(8)64(95)45-60(71(100)85(5)14-2)90(10)75(104)67(53-27-22-23-28-53)91(11)76(105)77(39-25-40-77)84-69(98)59-44-54(107-15-3)46-93(59)70(99)56(82-63(94)47-86(6)72(61)101)38-36-52-35-37-55(78(79,80)81)62(43-52)106-12/h18-19,21,26,49-62,66-67H,13-17,20,22-25,27-48H2,1-12H3,(H,82,94)(H,83,97)(H,84,98)/b21-18-,26-19+.

What are the key properties of (1S,7S,11R,13S,19S,22S,26S,29S,35S,37Z,47E)-29-[(2S)-butan-2-yl]-19-cyclopentyl-11-ethoxy-N-ethyl-7-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]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-37,47-diene-16,1'-cyclobutane]-22-carboxamide?

(1S,7S,11R,13S,19S,22S,26S,29S,35S,37Z,47E)-29-[(2S)-butan-2-yl]-19-cyclopentyl-11-ethoxy-N-ethyl-7-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]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-37,47-diene-16,1'-cyclobutane]-22-carboxamide has a molecular weight of 1509.91 g/mol, XLogP of 5.99, 11 rotatable bonds, 3 hydrogen bond donors, and 14 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-11-ethoxy-N-ethyl-7-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]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-37,47-diene-16,1'-cyclobutane]-22-carboxamide is sourced from PubChem (CID 177258622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).