(2S,8S,12R,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N,N,4,19,22,26,32,35-octamethyl-27-(2-methylpropyl)-3,6,9,15,18,21,25,28,31,34,41-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.4.1.010,14]hentetracontane-17,1'-cyclopentane]-23-carboxamide

C75H118F8N12O13 — CID 177257306

About (2S,8S,12R,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N,N,4,19,22,26,32,35-octamethyl-27-(2-methylpropyl)-3,6,9,15,18,21,25,28,31,34,41-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.4.1.010,14]hentetracontane-17,1'-cyclopentane]-23-carboxamide

(2S,8S,12R,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N,N,4,19,22,26,32,35-octamethyl-27-(2-methylpropyl)-3,6,9,15,18,21,25,28,31,34,41-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.4.1.010,14]hentetracontane-17,1'-cyclopentane]-23-carboxamide (PubChem CID 177257306) has the molecular formula C75H118F8N12O13 and a molecular weight of 1547.82 g/mol. Its IUPAC name is (2S,8S,12R,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N,N,4,19,22,26,32,35-octamethyl-27-(2-methylpropyl)-3,6,9,15,18,21,25,28,31,34,41-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.4.1.010,14]hentetracontane-17,1'-cyclopentane]-23-carboxamide.

Molecular Properties

• Compound Name: (2S,8S,12R,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N,N,4,19,22,26,32,35-octamethyl-27-(2-methylpropyl)-3,6,9,15,18,21,25,28,31,34,41-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.4.1.010,14]hentetracontane-17,1'-cyclopentane]-23-carboxamide
• PubChem CID: 177257306
• Molecular Formula: C75H118F8N12O13
• Molecular Weight: 1547.82 g/mol
• Exact Mass: 1546.88
• IUPAC Name: (2S,8S,12R,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N,N,4,19,22,26,32,35-octamethyl-27-(2-methylpropyl)-3,6,9,15,18,21,25,28,31,34,41-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.4.1.010,14]hentetracontane-17,1'-cyclopentane]-23-carboxamide
• SMILES: CCO[C@@H]1C[C@H]2C(=O)NC3(CCCC3)C(=O)N(C)[C@@H](C3CCCC3)C(=O)N(C)[C@H](C(=O)N(C)C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)CC(=O)N(C)[C@H]3CCCCN(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/C75H118F8N12O13/c1-14-44(5)62-70(105)89(9)42-60(98)90(10)53-24-18-21-33-94(69(53)104)57(37-45-25-28-48(29-26-45)74(78,79)80)68(103)88(8)41-58(96)84-52(30-27-46-35-50(76)61(51(77)36-46)75(81,82)83)66(101)95-40-49(108-15-2)38-55(95)65(100)86-73(31-19-20-32-73)72(107)93(13)63(47-22-16-17-23-47)71(106)92(12)56(67(102)87(6)7)39-59(97)91(11)54(34-43(3)4)64(99)85-62/h43-57,61-63H,14-42H2,1-13H3,(H,84,96)(H,85,99)(H,86,100)/t44-,45?,46?,48?,49+,50?,51?,52-,53-,54-,55-,56-,57-,61?,62-,63-/m0/s1
• InChIKey: BHOFZAGKLHVJIB-GKBZECDWSA-N
• XLogP: 6.57
• TPSA: 279.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1547.82
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S,8S,12R,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N,N,4,19,22,26,32,35-octamethyl-27-(2-methylpropyl)-3,6,9,15,18,21,25,28,31,34,41-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.4.1.010,14]hentetracontane-17,1'-cyclopentane]-23-carboxamide?

The IUPAC name of (2S,8S,12R,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N,N,4,19,22,26,32,35-octamethyl-27-(2-methylpropyl)-3,6,9,15,18,21,25,28,31,34,41-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.4.1.010,14]hentetracontane-17,1'-cyclopentane]-23-carboxamide (CID 177257306) is (2S,8S,12R,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N,N,4,19,22,26,32,35-octamethyl-27-(2-methylpropyl)-3,6,9,15,18,21,25,28,31,34,41-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.4.1.010,14]hentetracontane-17,1'-cyclopentane]-23-carboxamide.

What is the SMILES notation for (2S,8S,12R,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N,N,4,19,22,26,32,35-octamethyl-27-(2-methylpropyl)-3,6,9,15,18,21,25,28,31,34,41-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.4.1.010,14]hentetracontane-17,1'-cyclopentane]-23-carboxamide?

The canonical SMILES for (2S,8S,12R,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N,N,4,19,22,26,32,35-octamethyl-27-(2-methylpropyl)-3,6,9,15,18,21,25,28,31,34,41-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.4.1.010,14]hentetracontane-17,1'-cyclopentane]-23-carboxamide is CCO[C@@H]1C[C@H]2C(=O)NC3(CCCC3)C(=O)N(C)[C@@H](C3CCCC3)C(=O)N(C)[C@H](C(=O)N(C)C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)CC(=O)N(C)[C@H]3CCCCN(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)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N,N,4,19,22,26,32,35-octamethyl-27-(2-methylpropyl)-3,6,9,15,18,21,25,28,31,34,41-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.4.1.010,14]hentetracontane-17,1'-cyclopentane]-23-carboxamide?

The InChIKey is BHOFZAGKLHVJIB-GKBZECDWSA-N. The full InChI is InChI=1S/C75H118F8N12O13/c1-14-44(5)62-70(105)89(9)42-60(98)90(10)53-24-18-21-33-94(69(53)104)57(37-45-25-28-48(29-26-45)74(78,79)80)68(103)88(8)41-58(96)84-52(30-27-46-35-50(76)61(51(77)36-46)75(81,82)83)66(101)95-40-49(108-15-2)38-55(95)65(100)86-73(31-19-20-32-73)72(107)93(13)63(47-22-16-17-23-47)71(106)92(12)56(67(102)87(6)7)39-59(97)91(11)54(34-43(3)4)64(99)85-62/h43-57,61-63H,14-42H2,1-13H3,(H,84,96)(H,85,99)(H,86,100)/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)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N,N,4,19,22,26,32,35-octamethyl-27-(2-methylpropyl)-3,6,9,15,18,21,25,28,31,34,41-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.4.1.010,14]hentetracontane-17,1'-cyclopentane]-23-carboxamide?

(2S,8S,12R,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N,N,4,19,22,26,32,35-octamethyl-27-(2-methylpropyl)-3,6,9,15,18,21,25,28,31,34,41-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.4.1.010,14]hentetracontane-17,1'-cyclopentane]-23-carboxamide has a molecular weight of 1547.82 g/mol, XLogP of 6.57, 13 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)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N,N,4,19,22,26,32,35-octamethyl-27-(2-methylpropyl)-3,6,9,15,18,21,25,28,31,34,41-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.4.1.010,14]hentetracontane-17,1'-cyclopentane]-23-carboxamide is sourced from PubChem (CID 177257306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).