(2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-N-ethyl-12-fluoro-N,3',3',4,19,22,26,32,35-nonamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-(propoxymethyl)-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

C76H117F9N12O13 — CID 177259251

About (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-N-ethyl-12-fluoro-N,3',3',4,19,22,26,32,35-nonamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-(propoxymethyl)-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)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-N-ethyl-12-fluoro-N,3',3',4,19,22,26,32,35-nonamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-(propoxymethyl)-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 177259251) has the molecular formula C76H117F9N12O13 and a molecular weight of 1577.82 g/mol. Its IUPAC name is (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-N-ethyl-12-fluoro-N,3',3',4,19,22,26,32,35-nonamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-(propoxymethyl)-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)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-N-ethyl-12-fluoro-N,3',3',4,19,22,26,32,35-nonamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-(propoxymethyl)-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: 177259251
• Molecular Formula: C76H117F9N12O13
• Molecular Weight: 1577.82 g/mol
• Exact Mass: 1576.87
• IUPAC Name: (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-N-ethyl-12-fluoro-N,3',3',4,19,22,26,32,35-nonamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-(propoxymethyl)-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: CCCOC[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](CCC2CC(F)C(C(F)(F)F)C(F)C2)C(=O)N2C[C@H](F)C[C@H]2C(=O)NC2(CC(C)(C)C2)C(=O)N(C)[C@@H](C2CCCC2)C(=O)N(C)[C@H](C(=O)N(C)CC)CC(=O)N1C
• InChI: InChI=1S/C76H117F9N12O13/c1-14-32-110-41-57-64(101)87-62(44(4)15-2)70(107)91(9)40-60(100)92(10)53-24-18-17-21-31-96(69(53)106)56(35-45-25-28-48(29-26-45)75(80,81)82)68(105)90(8)39-58(98)86-52(30-27-46-33-50(78)61(51(79)34-46)76(83,84)85)66(103)97-38-49(77)36-54(97)65(102)88-74(42-73(5,6)43-74)72(109)95(13)63(47-22-19-20-23-47)71(108)94(12)55(37-59(99)93(57)11)67(104)89(7)16-3/h17-18,44-57,61-63H,14-16,19-43H2,1-13H3,(H,86,98)(H,87,101)(H,88,102)/b18-17-/t44-,45?,46?,48?,49+,50?,51?,52-,53-,54-,55-,56-,57-,61?,62-,63-/m0/s1
• InChIKey: JWLJZNTUIZKDMT-KERKTBPJSA-N
• XLogP: 6.69
• TPSA: 279.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1577.82
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-N-ethyl-12-fluoro-N,3',3',4,19,22,26,32,35-nonamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-(propoxymethyl)-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)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-N-ethyl-12-fluoro-N,3',3',4,19,22,26,32,35-nonamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-(propoxymethyl)-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 177259251) is (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-N-ethyl-12-fluoro-N,3',3',4,19,22,26,32,35-nonamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-(propoxymethyl)-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)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-N-ethyl-12-fluoro-N,3',3',4,19,22,26,32,35-nonamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-(propoxymethyl)-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)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-N-ethyl-12-fluoro-N,3',3',4,19,22,26,32,35-nonamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-(propoxymethyl)-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 CCCOC[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](CCC2CC(F)C(C(F)(F)F)C(F)C2)C(=O)N2C[C@H](F)C[C@H]2C(=O)NC2(CC(C)(C)C2)C(=O)N(C)[C@@H](C2CCCC2)C(=O)N(C)[C@H](C(=O)N(C)CC)CC(=O)N1C.

What is the InChIKey of (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-N-ethyl-12-fluoro-N,3',3',4,19,22,26,32,35-nonamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-(propoxymethyl)-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 JWLJZNTUIZKDMT-KERKTBPJSA-N. The full InChI is InChI=1S/C76H117F9N12O13/c1-14-32-110-41-57-64(101)87-62(44(4)15-2)70(107)91(9)40-60(100)92(10)53-24-18-17-21-31-96(69(53)106)56(35-45-25-28-48(29-26-45)75(80,81)82)68(105)90(8)39-58(98)86-52(30-27-46-33-50(78)61(51(79)34-46)76(83,84)85)66(103)97-38-49(77)36-54(97)65(102)88-74(42-73(5,6)43-74)72(109)95(13)63(47-22-19-20-23-47)71(108)94(12)55(37-59(99)93(57)11)67(104)89(7)16-3/h17-18,44-57,61-63H,14-16,19-43H2,1-13H3,(H,86,98)(H,87,101)(H,88,102)/b18-17-/t44-,45?,46?,48?,49+,50?,51?,52-,53-,54-,55-,56-,57-,61?,62-,63-/m0/s1.

What are the key properties of (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-N-ethyl-12-fluoro-N,3',3',4,19,22,26,32,35-nonamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-(propoxymethyl)-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)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-N-ethyl-12-fluoro-N,3',3',4,19,22,26,32,35-nonamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-(propoxymethyl)-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 1577.82 g/mol, XLogP of 6.69, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-N-ethyl-12-fluoro-N,3',3',4,19,22,26,32,35-nonamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-(propoxymethyl)-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 177259251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).