(2S,8S,12S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-27-cyclobutyl-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-N,4,12,19,22,26,32,35-octamethyl-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

C76H116F8N12O12 — CID 177258440

About (2S,8S,12S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-27-cyclobutyl-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-N,4,12,19,22,26,32,35-octamethyl-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,12S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-27-cyclobutyl-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-N,4,12,19,22,26,32,35-octamethyl-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 177258440) has the molecular formula C76H116F8N12O12 and a molecular weight of 1541.82 g/mol. Its IUPAC name is (2S,8S,12S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-27-cyclobutyl-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-N,4,12,19,22,26,32,35-octamethyl-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,12S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-27-cyclobutyl-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-N,4,12,19,22,26,32,35-octamethyl-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: 177258440
• Molecular Formula: C76H116F8N12O12
• Molecular Weight: 1541.82 g/mol
• Exact Mass: 1540.87
• IUPAC Name: (2S,8S,12S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-27-cyclobutyl-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-N,4,12,19,22,26,32,35-octamethyl-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](C2CCC2)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](C)C[C@H]2C(=O)NC2(CCC2)C(=O)N(C)[C@@H](C2CCCC2)C(=O)N1C
• InChI: InChI=1S/C76H116F8N12O12/c1-12-34-88(5)68(103)56-40-59(98)93(10)63(48-23-19-24-48)66(101)86-62(45(4)13-2)71(106)90(7)43-60(99)91(8)54-25-15-14-18-35-95(70(54)105)57(39-46-26-29-50(30-27-46)75(79,80)81)69(104)89(6)42-58(97)85-53(31-28-47-37-51(77)61(52(78)38-47)76(82,83)84)67(102)96-41-44(3)36-55(96)65(100)87-74(32-20-33-74)73(108)94(11)64(72(107)92(56)9)49-21-16-17-22-49/h14-15,44-57,61-64H,12-13,16-43H2,1-11H3,(H,85,97)(H,86,101)(H,87,100)/b15-14-/t44-,45-,46?,47?,50?,51?,52?,53-,54-,55-,56-,57-,61?,62-,63-,64-/m0/s1
• InChIKey: GFKCXOZPXZPTBM-DJAPETKCSA-N
• XLogP: 7.12
• TPSA: 270.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1541.82
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,8S,12S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-27-cyclobutyl-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-N,4,12,19,22,26,32,35-octamethyl-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,12S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-27-cyclobutyl-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-N,4,12,19,22,26,32,35-octamethyl-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 177258440) is (2S,8S,12S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-27-cyclobutyl-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-N,4,12,19,22,26,32,35-octamethyl-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,12S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-27-cyclobutyl-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-N,4,12,19,22,26,32,35-octamethyl-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,12S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-27-cyclobutyl-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-N,4,12,19,22,26,32,35-octamethyl-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](C2CCC2)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](C)C[C@H]2C(=O)NC2(CCC2)C(=O)N(C)[C@@H](C2CCCC2)C(=O)N1C.

What is the InChIKey of (2S,8S,12S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-27-cyclobutyl-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-N,4,12,19,22,26,32,35-octamethyl-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 GFKCXOZPXZPTBM-DJAPETKCSA-N. The full InChI is InChI=1S/C76H116F8N12O12/c1-12-34-88(5)68(103)56-40-59(98)93(10)63(48-23-19-24-48)66(101)86-62(45(4)13-2)71(106)90(7)43-60(99)91(8)54-25-15-14-18-35-95(70(54)105)57(39-46-26-29-50(30-27-46)75(79,80)81)69(104)89(6)42-58(97)85-53(31-28-47-37-51(77)61(52(78)38-47)76(82,83)84)67(102)96-41-44(3)36-55(96)65(100)87-74(32-20-33-74)73(108)94(11)64(72(107)92(56)9)49-21-16-17-22-49/h14-15,44-57,61-64H,12-13,16-43H2,1-11H3,(H,85,97)(H,86,101)(H,87,100)/b15-14-/t44-,45-,46?,47?,50?,51?,52?,53-,54-,55-,56-,57-,61?,62-,63-,64-/m0/s1.

What are the key properties of (2S,8S,12S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-27-cyclobutyl-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-N,4,12,19,22,26,32,35-octamethyl-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,12S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-27-cyclobutyl-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-N,4,12,19,22,26,32,35-octamethyl-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 1541.82 g/mol, XLogP of 7.12, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,8S,12S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-27-cyclobutyl-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-N,4,12,19,22,26,32,35-octamethyl-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 177258440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).