(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-22,27-diethyl-N,N,4,19,26,32,35-heptamethyl-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'-cyclobutane]-23-carboxamide

C73H114F8N12O13 — CID 177257817

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-22,27-diethyl-N,N,4,19,26,32,35-heptamethyl-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'-cyclobutane]-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-22,27-diethyl-N,N,4,19,26,32,35-heptamethyl-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'-cyclobutane]-23-carboxamide (PubChem CID 177257817) has the molecular formula C73H114F8N12O13 and a molecular weight of 1519.77 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-22,27-diethyl-N,N,4,19,26,32,35-heptamethyl-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'-cyclobutane]-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-22,27-diethyl-N,N,4,19,26,32,35-heptamethyl-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'-cyclobutane]-23-carboxamide
• PubChem CID: 177257817
• Molecular Formula: C73H114F8N12O13
• Molecular Weight: 1519.77 g/mol
• Exact Mass: 1518.85
• 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-22,27-diethyl-N,N,4,19,26,32,35-heptamethyl-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'-cyclobutane]-23-carboxamide
• SMILES: CCO[C@@H]1C[C@H]2C(=O)NC3(CCC3)C(=O)N(C)[C@@H](C3CCCC3)C(=O)N(CC)[C@H](C(=O)N(C)C)CC(=O)N(C)[C@@H](CC)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/C73H114F8N12O13/c1-13-42(5)60-68(103)87(9)41-58(96)89(11)52-24-19-20-33-92(67(52)102)54(36-43-25-28-46(29-26-43)72(76,77)78)66(101)86(8)40-56(94)82-50(30-27-44-34-48(74)59(49(75)35-44)73(79,80)81)64(99)93-39-47(106-16-4)37-53(93)63(98)84-71(31-21-32-71)70(105)90(12)61(45-22-17-18-23-45)69(104)91(15-3)55(65(100)85(6)7)38-57(95)88(10)51(14-2)62(97)83-60/h42-55,59-61H,13-41H2,1-12H3,(H,82,94)(H,83,97)(H,84,98)/t42-,43?,44?,46?,47+,48?,49?,50-,51-,52-,53-,54-,55-,59?,60-,61-/m0/s1
• InChIKey: PEUGWQGPKPWIRY-LNZXEEFNSA-N
• XLogP: 5.94
• TPSA: 279.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1519.77
LogP ≤ 5	5.94
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-22,27-diethyl-N,N,4,19,26,32,35-heptamethyl-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'-cyclobutane]-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-22,27-diethyl-N,N,4,19,26,32,35-heptamethyl-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'-cyclobutane]-23-carboxamide (CID 177257817) 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-22,27-diethyl-N,N,4,19,26,32,35-heptamethyl-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'-cyclobutane]-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-22,27-diethyl-N,N,4,19,26,32,35-heptamethyl-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'-cyclobutane]-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-22,27-diethyl-N,N,4,19,26,32,35-heptamethyl-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'-cyclobutane]-23-carboxamide is CCO[C@@H]1C[C@H]2C(=O)NC3(CCC3)C(=O)N(C)[C@@H](C3CCCC3)C(=O)N(CC)[C@H](C(=O)N(C)C)CC(=O)N(C)[C@@H](CC)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-22,27-diethyl-N,N,4,19,26,32,35-heptamethyl-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'-cyclobutane]-23-carboxamide?

The InChIKey is PEUGWQGPKPWIRY-LNZXEEFNSA-N. The full InChI is InChI=1S/C73H114F8N12O13/c1-13-42(5)60-68(103)87(9)41-58(96)89(11)52-24-19-20-33-92(67(52)102)54(36-43-25-28-46(29-26-43)72(76,77)78)66(101)86(8)40-56(94)82-50(30-27-44-34-48(74)59(49(75)35-44)73(79,80)81)64(99)93-39-47(106-16-4)37-53(93)63(98)84-71(31-21-32-71)70(105)90(12)61(45-22-17-18-23-45)69(104)91(15-3)55(65(100)85(6)7)38-57(95)88(10)51(14-2)62(97)83-60/h42-55,59-61H,13-41H2,1-12H3,(H,82,94)(H,83,97)(H,84,98)/t42-,43?,44?,46?,47+,48?,49?,50-,51-,52-,53-,54-,55-,59?,60-,61-/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-22,27-diethyl-N,N,4,19,26,32,35-heptamethyl-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'-cyclobutane]-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-22,27-diethyl-N,N,4,19,26,32,35-heptamethyl-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'-cyclobutane]-23-carboxamide has a molecular weight of 1519.77 g/mol, XLogP of 5.94, 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-22,27-diethyl-N,N,4,19,26,32,35-heptamethyl-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'-cyclobutane]-23-carboxamide is sourced from PubChem (CID 177257817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).