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

C77H118F8N12O13 — CID 177257463

About (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-27-(cyclobutylmethyl)-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N-ethyl-N,4,19,22,26,32,35-heptamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-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]-27-(cyclobutylmethyl)-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N-ethyl-N,4,19,22,26,32,35-heptamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-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 177257463) has the molecular formula C77H118F8N12O13 and a molecular weight of 1571.85 g/mol. Its IUPAC name is (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-27-(cyclobutylmethyl)-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N-ethyl-N,4,19,22,26,32,35-heptamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-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]-27-(cyclobutylmethyl)-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N-ethyl-N,4,19,22,26,32,35-heptamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-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: 177257463
• Molecular Formula: C77H118F8N12O13
• Molecular Weight: 1571.85 g/mol
• Exact Mass: 1570.88
• IUPAC Name: (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-27-(cyclobutylmethyl)-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N-ethyl-N,4,19,22,26,32,35-heptamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-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: CCO[C@@H]1C[C@H]2C(=O)NC3(CCC3)C(=O)N(C)[C@@H](C3CCCC3)C(=O)N(C)[C@H](C(=O)N(C)CC)CC(=O)N(C)[C@@H](CC3CCC3)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)CC(=O)N(C)[C@H]3C/C=C\CCN(C3=O)[C@@H](CC3CCC(C(F)(F)F)CC3)C(=O)N(C)CC(=O)N[C@@H](CCC3CC(F)C(C(F)(F)F)C(F)C3)C(=O)N2C1
• InChI: InChI=1S/C77H118F8N12O13/c1-12-45(4)64-72(107)91(7)44-62(100)92(8)55-26-16-15-19-35-96(71(55)106)59(39-47-27-30-50(31-28-47)76(80,81)82)70(105)90(6)43-60(98)86-54(32-29-48-36-52(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(33-21-34-75)74(109)95(11)65(49-24-17-18-25-49)73(108)94(10)58(69(104)89(5)13-2)41-61(99)93(9)56(66(101)87-64)38-46-22-20-23-46/h15-16,45-59,63-65H,12-14,17-44H2,1-11H3,(H,86,98)(H,87,101)(H,88,102)/b16-15-/t45-,47?,48?,50?,51+,52?,53?,54-,55-,56-,57-,58-,59-,63?,64-,65-/m0/s1
• InChIKey: QJEKVNHTZPJWRH-GFQKDAOISA-N
• XLogP: 6.89
• 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	1571.85
LogP ≤ 5	6.89
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,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-27-(cyclobutylmethyl)-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N-ethyl-N,4,19,22,26,32,35-heptamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-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]-27-(cyclobutylmethyl)-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N-ethyl-N,4,19,22,26,32,35-heptamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-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 177257463) is (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-27-(cyclobutylmethyl)-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N-ethyl-N,4,19,22,26,32,35-heptamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-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]-27-(cyclobutylmethyl)-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N-ethyl-N,4,19,22,26,32,35-heptamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-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]-27-(cyclobutylmethyl)-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N-ethyl-N,4,19,22,26,32,35-heptamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-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 CCO[C@@H]1C[C@H]2C(=O)NC3(CCC3)C(=O)N(C)[C@@H](C3CCCC3)C(=O)N(C)[C@H](C(=O)N(C)CC)CC(=O)N(C)[C@@H](CC3CCC3)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)CC(=O)N(C)[C@H]3C/C=C\CCN(C3=O)[C@@H](CC3CCC(C(F)(F)F)CC3)C(=O)N(C)CC(=O)N[C@@H](CCC3CC(F)C(C(F)(F)F)C(F)C3)C(=O)N2C1.

What is the InChIKey of (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-27-(cyclobutylmethyl)-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N-ethyl-N,4,19,22,26,32,35-heptamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-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 QJEKVNHTZPJWRH-GFQKDAOISA-N. The full InChI is InChI=1S/C77H118F8N12O13/c1-12-45(4)64-72(107)91(7)44-62(100)92(8)55-26-16-15-19-35-96(71(55)106)59(39-47-27-30-50(31-28-47)76(80,81)82)70(105)90(6)43-60(98)86-54(32-29-48-36-52(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(33-21-34-75)74(109)95(11)65(49-24-17-18-25-49)73(108)94(10)58(69(104)89(5)13-2)41-61(99)93(9)56(66(101)87-64)38-46-22-20-23-46/h15-16,45-59,63-65H,12-14,17-44H2,1-11H3,(H,86,98)(H,87,101)(H,88,102)/b16-15-/t45-,47?,48?,50?,51+,52?,53?,54-,55-,56-,57-,58-,59-,63?,64-,65-/m0/s1.

What are the key properties of (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-27-(cyclobutylmethyl)-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N-ethyl-N,4,19,22,26,32,35-heptamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-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]-27-(cyclobutylmethyl)-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N-ethyl-N,4,19,22,26,32,35-heptamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-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 1571.85 g/mol, XLogP of 6.89, 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]-27-(cyclobutylmethyl)-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N-ethyl-N,4,19,22,26,32,35-heptamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-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 177257463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).