(2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N,3',3',4,19,22,26,32,35-nonamethyl-27-(2-methylpropyl)-30-(oxan-4-yl)-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-N-propyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-23-carboxamide

C80H124F8N12O14 — CID 177258731

About (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N,3',3',4,19,22,26,32,35-nonamethyl-27-(2-methylpropyl)-30-(oxan-4-yl)-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-N-propyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-23-carboxamide

(2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N,3',3',4,19,22,26,32,35-nonamethyl-27-(2-methylpropyl)-30-(oxan-4-yl)-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-N-propyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-23-carboxamide (PubChem CID 177258731) has the molecular formula C80H124F8N12O14 and a molecular weight of 1629.93 g/mol. Its IUPAC name is (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N,3',3',4,19,22,26,32,35-nonamethyl-27-(2-methylpropyl)-30-(oxan-4-yl)-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-N-propyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-23-carboxamide.

Molecular Properties

• Compound Name: (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N,3',3',4,19,22,26,32,35-nonamethyl-27-(2-methylpropyl)-30-(oxan-4-yl)-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-N-propyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-23-carboxamide
• PubChem CID: 177258731
• Molecular Formula: C80H124F8N12O14
• Molecular Weight: 1629.93 g/mol
• Exact Mass: 1628.92
• IUPAC Name: (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N,3',3',4,19,22,26,32,35-nonamethyl-27-(2-methylpropyl)-30-(oxan-4-yl)-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-N-propyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-23-carboxamide
• SMILES: CCCN(C)C(=O)[C@@H]1CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C2CCOCC2)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](CCC2CC(F)C(C(F)(F)F)C(F)C2)C(=O)N2C[C@H](OCC)C[C@H]2C(=O)NC2(CC(C)(C)C2)C(=O)N(C)[C@@H](C2CCCC2)C(=O)N1C
• InChI: InChI=1S/C80H124F8N12O14/c1-14-32-92(7)71(107)60-41-63(102)96(11)58(36-47(3)4)68(104)90-66(50-30-34-113-35-31-50)74(110)94(9)44-64(103)95(10)57-23-17-16-20-33-99(73(57)109)61(39-48-24-27-52(28-25-48)79(83,84)85)72(108)93(8)43-62(101)89-56(29-26-49-37-54(81)65(55(82)38-49)80(86,87)88)70(106)100-42-53(114-15-2)40-59(100)69(105)91-78(45-77(5,6)46-78)76(112)98(13)67(75(111)97(60)12)51-21-18-19-22-51/h16-17,47-61,65-67H,14-15,18-46H2,1-13H3,(H,89,101)(H,90,104)(H,91,105)/b17-16-/t48?,49?,52?,53-,54?,55?,56+,57+,58+,59+,60+,61+,65?,66+,67+/m1/s1
• InChIKey: BVIGXBIJFLQEBO-BPWQXDFGSA-N
• XLogP: 7.15
• TPSA: 288.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1629.93
LogP ≤ 5	7.15
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 (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N,3',3',4,19,22,26,32,35-nonamethyl-27-(2-methylpropyl)-30-(oxan-4-yl)-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-N-propyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-23-carboxamide?

The IUPAC name of (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N,3',3',4,19,22,26,32,35-nonamethyl-27-(2-methylpropyl)-30-(oxan-4-yl)-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-N-propyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-23-carboxamide (CID 177258731) is (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N,3',3',4,19,22,26,32,35-nonamethyl-27-(2-methylpropyl)-30-(oxan-4-yl)-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-N-propyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-23-carboxamide.

What is the SMILES notation for (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N,3',3',4,19,22,26,32,35-nonamethyl-27-(2-methylpropyl)-30-(oxan-4-yl)-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-N-propyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-23-carboxamide?

The canonical SMILES for (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N,3',3',4,19,22,26,32,35-nonamethyl-27-(2-methylpropyl)-30-(oxan-4-yl)-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-N-propyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-23-carboxamide is CCCN(C)C(=O)[C@@H]1CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C2CCOCC2)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](CCC2CC(F)C(C(F)(F)F)C(F)C2)C(=O)N2C[C@H](OCC)C[C@H]2C(=O)NC2(CC(C)(C)C2)C(=O)N(C)[C@@H](C2CCCC2)C(=O)N1C.

What is the InChIKey of (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N,3',3',4,19,22,26,32,35-nonamethyl-27-(2-methylpropyl)-30-(oxan-4-yl)-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-N-propyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-23-carboxamide?

The InChIKey is BVIGXBIJFLQEBO-BPWQXDFGSA-N. The full InChI is InChI=1S/C80H124F8N12O14/c1-14-32-92(7)71(107)60-41-63(102)96(11)58(36-47(3)4)68(104)90-66(50-30-34-113-35-31-50)74(110)94(9)44-64(103)95(10)57-23-17-16-20-33-99(73(57)109)61(39-48-24-27-52(28-25-48)79(83,84)85)72(108)93(8)43-62(101)89-56(29-26-49-37-54(81)65(55(82)38-49)80(86,87)88)70(106)100-42-53(114-15-2)40-59(100)69(105)91-78(45-77(5,6)46-78)76(112)98(13)67(75(111)97(60)12)51-21-18-19-22-51/h16-17,47-61,65-67H,14-15,18-46H2,1-13H3,(H,89,101)(H,90,104)(H,91,105)/b17-16-/t48?,49?,52?,53-,54?,55?,56+,57+,58+,59+,60+,61+,65?,66+,67+/m1/s1.

What are the key properties of (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N,3',3',4,19,22,26,32,35-nonamethyl-27-(2-methylpropyl)-30-(oxan-4-yl)-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-N-propyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-23-carboxamide?

(2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N,3',3',4,19,22,26,32,35-nonamethyl-27-(2-methylpropyl)-30-(oxan-4-yl)-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-N-propyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-23-carboxamide has a molecular weight of 1629.93 g/mol, XLogP of 7.15, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N,3',3',4,19,22,26,32,35-nonamethyl-27-(2-methylpropyl)-30-(oxan-4-yl)-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-N-propyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-23-carboxamide is sourced from PubChem (CID 177258731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).