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

C77H106F8N12O13 — CID 166109708

About (2S,8R,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-(cyclopropylmethyl)-8-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-12-ethoxy-N,4,19,22,26,32,35-heptamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-N-propyl-2-[[4-(trifluoromethyl)phenyl]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,8R,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-(cyclopropylmethyl)-8-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-12-ethoxy-N,4,19,22,26,32,35-heptamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-N-propyl-2-[[4-(trifluoromethyl)phenyl]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 166109708) has the molecular formula C77H106F8N12O13 and a molecular weight of 1559.75 g/mol. Its IUPAC name is (2S,8R,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-(cyclopropylmethyl)-8-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-12-ethoxy-N,4,19,22,26,32,35-heptamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-N-propyl-2-[[4-(trifluoromethyl)phenyl]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,8R,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-(cyclopropylmethyl)-8-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-12-ethoxy-N,4,19,22,26,32,35-heptamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-N-propyl-2-[[4-(trifluoromethyl)phenyl]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: 166109708
• Molecular Formula: C77H106F8N12O13
• Molecular Weight: 1559.75 g/mol
• Exact Mass: 1558.79
• IUPAC Name: (2S,8R,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-(cyclopropylmethyl)-8-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-12-ethoxy-N,4,19,22,26,32,35-heptamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-N-propyl-2-[[4-(trifluoromethyl)phenyl]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](CC2CC2)C(=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](OCC)C[C@H]2C(=O)NC2(CCC2)C(=O)N(C)[C@@H](C2CCCC2)C(=O)N1C
• InChI: InChI=1S/C77H106F8N12O13/c1-12-34-89(5)69(104)58-41-61(99)93(9)56(38-46-24-25-46)66(101)87-64(45(4)13-2)72(107)91(7)44-62(100)92(8)55-23-16-15-19-35-96(71(55)106)59(39-47-26-29-50(30-27-47)76(80,81)82)70(105)90(6)43-60(98)86-54(31-28-48-36-52(78)63(53(79)37-48)77(83,84)85)68(103)97-42-51(110-14-3)40-57(97)67(102)88-75(32-20-33-75)74(109)95(11)65(73(108)94(58)10)49-21-17-18-22-49/h15-16,26-27,29-30,36-37,45-46,49,51,54-59,64-65H,12-14,17-25,28,31-35,38-44H2,1-11H3,(H,86,98)(H,87,101)(H,88,102)/b16-15-/t45-,51+,54+,55-,56-,57-,58-,59-,64-,65-/m0/s1
• InChIKey: NWXWZWJRRLVXFK-MWDQOTFJSA-N
• XLogP: 6.27
• TPSA: 279.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1559.75
LogP ≤ 5	6.27
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,8R,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-(cyclopropylmethyl)-8-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-12-ethoxy-N,4,19,22,26,32,35-heptamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-N-propyl-2-[[4-(trifluoromethyl)phenyl]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,8R,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-(cyclopropylmethyl)-8-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-12-ethoxy-N,4,19,22,26,32,35-heptamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-N-propyl-2-[[4-(trifluoromethyl)phenyl]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 166109708) is (2S,8R,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-(cyclopropylmethyl)-8-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-12-ethoxy-N,4,19,22,26,32,35-heptamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-N-propyl-2-[[4-(trifluoromethyl)phenyl]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,8R,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-(cyclopropylmethyl)-8-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-12-ethoxy-N,4,19,22,26,32,35-heptamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-N-propyl-2-[[4-(trifluoromethyl)phenyl]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,8R,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-(cyclopropylmethyl)-8-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-12-ethoxy-N,4,19,22,26,32,35-heptamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-N-propyl-2-[[4-(trifluoromethyl)phenyl]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](CC2CC2)C(=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](OCC)C[C@H]2C(=O)NC2(CCC2)C(=O)N(C)[C@@H](C2CCCC2)C(=O)N1C.

What is the InChIKey of (2S,8R,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-(cyclopropylmethyl)-8-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-12-ethoxy-N,4,19,22,26,32,35-heptamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-N-propyl-2-[[4-(trifluoromethyl)phenyl]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 NWXWZWJRRLVXFK-MWDQOTFJSA-N. The full InChI is InChI=1S/C77H106F8N12O13/c1-12-34-89(5)69(104)58-41-61(99)93(9)56(38-46-24-25-46)66(101)87-64(45(4)13-2)72(107)91(7)44-62(100)92(8)55-23-16-15-19-35-96(71(55)106)59(39-47-26-29-50(30-27-47)76(80,81)82)70(105)90(6)43-60(98)86-54(31-28-48-36-52(78)63(53(79)37-48)77(83,84)85)68(103)97-42-51(110-14-3)40-57(97)67(102)88-75(32-20-33-75)74(109)95(11)65(73(108)94(58)10)49-21-17-18-22-49/h15-16,26-27,29-30,36-37,45-46,49,51,54-59,64-65H,12-14,17-25,28,31-35,38-44H2,1-11H3,(H,86,98)(H,87,101)(H,88,102)/b16-15-/t45-,51+,54+,55-,56-,57-,58-,59-,64-,65-/m0/s1.

What are the key properties of (2S,8R,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-(cyclopropylmethyl)-8-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-12-ethoxy-N,4,19,22,26,32,35-heptamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-N-propyl-2-[[4-(trifluoromethyl)phenyl]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,8R,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-(cyclopropylmethyl)-8-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-12-ethoxy-N,4,19,22,26,32,35-heptamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-N-propyl-2-[[4-(trifluoromethyl)phenyl]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 1559.75 g/mol, XLogP of 6.27, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,8R,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-(cyclopropylmethyl)-8-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-12-ethoxy-N,4,19,22,26,32,35-heptamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-N-propyl-2-[[4-(trifluoromethyl)phenyl]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 166109708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).