(2S,8S,13S,19S,22S,26S,29S,35S,37Z)-29-[(2S)-butan-2-yl]-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3',3',4,18,21,25,31,34-decamethyl-3,6,9,14,17,20,24,27,30,33,41-undecaoxo-19-pentan-3-yl-26-propyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,15,18,21,25,28,31,34-undecazatricyclo[33.5.1.010,13]hentetracont-37-ene-16,1'-cyclobutane]-22-carboxamide

C74H118F6N12O13 — CID 177258960

About (2S,8S,13S,19S,22S,26S,29S,35S,37Z)-29-[(2S)-butan-2-yl]-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3',3',4,18,21,25,31,34-decamethyl-3,6,9,14,17,20,24,27,30,33,41-undecaoxo-19-pentan-3-yl-26-propyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,15,18,21,25,28,31,34-undecazatricyclo[33.5.1.010,13]hentetracont-37-ene-16,1'-cyclobutane]-22-carboxamide

(2S,8S,13S,19S,22S,26S,29S,35S,37Z)-29-[(2S)-butan-2-yl]-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3',3',4,18,21,25,31,34-decamethyl-3,6,9,14,17,20,24,27,30,33,41-undecaoxo-19-pentan-3-yl-26-propyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,15,18,21,25,28,31,34-undecazatricyclo[33.5.1.010,13]hentetracont-37-ene-16,1'-cyclobutane]-22-carboxamide (PubChem CID 177258960) has the molecular formula C74H118F6N12O13 and a molecular weight of 1497.82 g/mol. Its IUPAC name is (2S,8S,13S,19S,22S,26S,29S,35S,37Z)-29-[(2S)-butan-2-yl]-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3',3',4,18,21,25,31,34-decamethyl-3,6,9,14,17,20,24,27,30,33,41-undecaoxo-19-pentan-3-yl-26-propyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,15,18,21,25,28,31,34-undecazatricyclo[33.5.1.010,13]hentetracont-37-ene-16,1'-cyclobutane]-22-carboxamide.

Molecular Properties

• Compound Name: (2S,8S,13S,19S,22S,26S,29S,35S,37Z)-29-[(2S)-butan-2-yl]-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3',3',4,18,21,25,31,34-decamethyl-3,6,9,14,17,20,24,27,30,33,41-undecaoxo-19-pentan-3-yl-26-propyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,15,18,21,25,28,31,34-undecazatricyclo[33.5.1.010,13]hentetracont-37-ene-16,1'-cyclobutane]-22-carboxamide
• PubChem CID: 177258960
• Molecular Formula: C74H118F6N12O13
• Molecular Weight: 1497.82 g/mol
• Exact Mass: 1496.88
• IUPAC Name: (2S,8S,13S,19S,22S,26S,29S,35S,37Z)-29-[(2S)-butan-2-yl]-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3',3',4,18,21,25,31,34-decamethyl-3,6,9,14,17,20,24,27,30,33,41-undecaoxo-19-pentan-3-yl-26-propyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,15,18,21,25,28,31,34-undecazatricyclo[33.5.1.010,13]hentetracont-37-ene-16,1'-cyclobutane]-22-carboxamide
• SMILES: CCC[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](CCC2CCC(C(F)(F)F)C(OC)C2)C(=O)N2CC[C@H]2C(=O)NC2(CC(C)(C)C2)C(=O)N(C)[C@@H](C(CC)CC)C(=O)N(C)[C@H](C(=O)N(C)C)CC(=O)N1C
• InChI: InChI=1S/C74H118F6N12O13/c1-17-24-51-62(96)82-60(44(5)18-2)68(102)86(11)41-59(95)88(13)53-25-22-21-23-35-91(67(53)101)55(37-45-26-30-48(31-27-45)73(75,76)77)66(100)85(10)40-57(93)81-50(33-29-46-28-32-49(74(78,79)80)56(38-46)105-16)64(98)92-36-34-52(92)63(97)83-72(42-71(6,7)43-72)70(104)90(15)61(47(19-3)20-4)69(103)89(14)54(65(99)84(8)9)39-58(94)87(51)12/h21-22,44-56,60-61H,17-20,23-43H2,1-16H3,(H,81,93)(H,82,96)(H,83,97)/b22-21-/t44-,45?,46?,48?,49?,50-,51-,52-,53-,54-,55-,56?,60-,61-/m0/s1
• InChIKey: FHBYQNGQNLYTIJ-PKOZTPTMSA-N
• XLogP: 6.31
• TPSA: 279.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1497.82
LogP ≤ 5	6.31
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 (2S,8S,13S,19S,22S,26S,29S,35S,37Z)-29-[(2S)-butan-2-yl]-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3',3',4,18,21,25,31,34-decamethyl-3,6,9,14,17,20,24,27,30,33,41-undecaoxo-19-pentan-3-yl-26-propyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,15,18,21,25,28,31,34-undecazatricyclo[33.5.1.010,13]hentetracont-37-ene-16,1'-cyclobutane]-22-carboxamide?

The IUPAC name of (2S,8S,13S,19S,22S,26S,29S,35S,37Z)-29-[(2S)-butan-2-yl]-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3',3',4,18,21,25,31,34-decamethyl-3,6,9,14,17,20,24,27,30,33,41-undecaoxo-19-pentan-3-yl-26-propyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,15,18,21,25,28,31,34-undecazatricyclo[33.5.1.010,13]hentetracont-37-ene-16,1'-cyclobutane]-22-carboxamide (CID 177258960) is (2S,8S,13S,19S,22S,26S,29S,35S,37Z)-29-[(2S)-butan-2-yl]-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3',3',4,18,21,25,31,34-decamethyl-3,6,9,14,17,20,24,27,30,33,41-undecaoxo-19-pentan-3-yl-26-propyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,15,18,21,25,28,31,34-undecazatricyclo[33.5.1.010,13]hentetracont-37-ene-16,1'-cyclobutane]-22-carboxamide.

What is the SMILES notation for (2S,8S,13S,19S,22S,26S,29S,35S,37Z)-29-[(2S)-butan-2-yl]-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3',3',4,18,21,25,31,34-decamethyl-3,6,9,14,17,20,24,27,30,33,41-undecaoxo-19-pentan-3-yl-26-propyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,15,18,21,25,28,31,34-undecazatricyclo[33.5.1.010,13]hentetracont-37-ene-16,1'-cyclobutane]-22-carboxamide?

The canonical SMILES for (2S,8S,13S,19S,22S,26S,29S,35S,37Z)-29-[(2S)-butan-2-yl]-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3',3',4,18,21,25,31,34-decamethyl-3,6,9,14,17,20,24,27,30,33,41-undecaoxo-19-pentan-3-yl-26-propyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,15,18,21,25,28,31,34-undecazatricyclo[33.5.1.010,13]hentetracont-37-ene-16,1'-cyclobutane]-22-carboxamide is CCC[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](CCC2CCC(C(F)(F)F)C(OC)C2)C(=O)N2CC[C@H]2C(=O)NC2(CC(C)(C)C2)C(=O)N(C)[C@@H](C(CC)CC)C(=O)N(C)[C@H](C(=O)N(C)C)CC(=O)N1C.

What is the InChIKey of (2S,8S,13S,19S,22S,26S,29S,35S,37Z)-29-[(2S)-butan-2-yl]-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3',3',4,18,21,25,31,34-decamethyl-3,6,9,14,17,20,24,27,30,33,41-undecaoxo-19-pentan-3-yl-26-propyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,15,18,21,25,28,31,34-undecazatricyclo[33.5.1.010,13]hentetracont-37-ene-16,1'-cyclobutane]-22-carboxamide?

The InChIKey is FHBYQNGQNLYTIJ-PKOZTPTMSA-N. The full InChI is InChI=1S/C74H118F6N12O13/c1-17-24-51-62(96)82-60(44(5)18-2)68(102)86(11)41-59(95)88(13)53-25-22-21-23-35-91(67(53)101)55(37-45-26-30-48(31-27-45)73(75,76)77)66(100)85(10)40-57(93)81-50(33-29-46-28-32-49(74(78,79)80)56(38-46)105-16)64(98)92-36-34-52(92)63(97)83-72(42-71(6,7)43-72)70(104)90(15)61(47(19-3)20-4)69(103)89(14)54(65(99)84(8)9)39-58(94)87(51)12/h21-22,44-56,60-61H,17-20,23-43H2,1-16H3,(H,81,93)(H,82,96)(H,83,97)/b22-21-/t44-,45?,46?,48?,49?,50-,51-,52-,53-,54-,55-,56?,60-,61-/m0/s1.

What are the key properties of (2S,8S,13S,19S,22S,26S,29S,35S,37Z)-29-[(2S)-butan-2-yl]-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3',3',4,18,21,25,31,34-decamethyl-3,6,9,14,17,20,24,27,30,33,41-undecaoxo-19-pentan-3-yl-26-propyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,15,18,21,25,28,31,34-undecazatricyclo[33.5.1.010,13]hentetracont-37-ene-16,1'-cyclobutane]-22-carboxamide?

(2S,8S,13S,19S,22S,26S,29S,35S,37Z)-29-[(2S)-butan-2-yl]-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3',3',4,18,21,25,31,34-decamethyl-3,6,9,14,17,20,24,27,30,33,41-undecaoxo-19-pentan-3-yl-26-propyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,15,18,21,25,28,31,34-undecazatricyclo[33.5.1.010,13]hentetracont-37-ene-16,1'-cyclobutane]-22-carboxamide has a molecular weight of 1497.82 g/mol, XLogP of 6.31, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,8S,13S,19S,22S,26S,29S,35S,37Z)-29-[(2S)-butan-2-yl]-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3',3',4,18,21,25,31,34-decamethyl-3,6,9,14,17,20,24,27,30,33,41-undecaoxo-19-pentan-3-yl-26-propyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,15,18,21,25,28,31,34-undecazatricyclo[33.5.1.010,13]hentetracont-37-ene-16,1'-cyclobutane]-22-carboxamide is sourced from PubChem (CID 177258960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).