(2S,8S,12R,14S,20S,23S,27S,30S,36S,38R,39R)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-27-ethyl-4,19,22,26,32,35,38,39-octamethyl-23-(morpholine-4-carbonyl)-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]-3,6,9,15,18,21,25,28,31,34,41-undecone

C76H118F8N12O14 — CID 177259075

About (2S,8S,12R,14S,20S,23S,27S,30S,36S,38R,39R)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-27-ethyl-4,19,22,26,32,35,38,39-octamethyl-23-(morpholine-4-carbonyl)-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]-3,6,9,15,18,21,25,28,31,34,41-undecone

(2S,8S,12R,14S,20S,23S,27S,30S,36S,38R,39R)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-27-ethyl-4,19,22,26,32,35,38,39-octamethyl-23-(morpholine-4-carbonyl)-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]-3,6,9,15,18,21,25,28,31,34,41-undecone (PubChem CID 177259075) has the molecular formula C76H118F8N12O14 and a molecular weight of 1575.83 g/mol. Its IUPAC name is (2S,8S,12R,14S,20S,23S,27S,30S,36S,38R,39R)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-27-ethyl-4,19,22,26,32,35,38,39-octamethyl-23-(morpholine-4-carbonyl)-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]-3,6,9,15,18,21,25,28,31,34,41-undecone.

Molecular Properties

• Compound Name: (2S,8S,12R,14S,20S,23S,27S,30S,36S,38R,39R)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-27-ethyl-4,19,22,26,32,35,38,39-octamethyl-23-(morpholine-4-carbonyl)-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]-3,6,9,15,18,21,25,28,31,34,41-undecone
• PubChem CID: 177259075
• Molecular Formula: C76H118F8N12O14
• Molecular Weight: 1575.83 g/mol
• Exact Mass: 1574.88
• IUPAC Name: (2S,8S,12R,14S,20S,23S,27S,30S,36S,38R,39R)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-27-ethyl-4,19,22,26,32,35,38,39-octamethyl-23-(morpholine-4-carbonyl)-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]-3,6,9,15,18,21,25,28,31,34,41-undecone
• 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)N3CCOCC3)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]3C[C@@H](C)[C@@H](C)CN(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/C76H118F8N12O14/c1-13-43(4)63-71(106)89(8)42-61(99)91(10)56-33-44(5)45(6)39-95(70(56)105)58(36-46-21-24-49(25-22-46)75(79,80)81)68(103)88(7)41-59(97)85-53(26-23-47-34-51(77)62(52(78)35-47)76(82,83)84)67(102)96-40-50(110-15-3)37-55(96)66(101)87-74(27-18-28-74)73(108)93(12)64(48-19-16-17-20-48)72(107)92(11)57(69(104)94-29-31-109-32-30-94)38-60(98)90(9)54(14-2)65(100)86-63/h43-58,62-64H,13-42H2,1-12H3,(H,85,97)(H,86,100)(H,87,101)/t43-,44+,45-,46?,47?,49?,50+,51?,52?,53-,54-,55-,56-,57-,58-,62?,63-,64-/m0/s1
• InChIKey: HCEMRHDNJDDDCA-FQTQEKJRSA-N
• XLogP: 5.81
• TPSA: 288.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1575.83
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2S,8S,12R,14S,20S,23S,27S,30S,36S,38R,39R)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-27-ethyl-4,19,22,26,32,35,38,39-octamethyl-23-(morpholine-4-carbonyl)-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]-3,6,9,15,18,21,25,28,31,34,41-undecone?

The IUPAC name of (2S,8S,12R,14S,20S,23S,27S,30S,36S,38R,39R)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-27-ethyl-4,19,22,26,32,35,38,39-octamethyl-23-(morpholine-4-carbonyl)-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]-3,6,9,15,18,21,25,28,31,34,41-undecone (CID 177259075) is (2S,8S,12R,14S,20S,23S,27S,30S,36S,38R,39R)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-27-ethyl-4,19,22,26,32,35,38,39-octamethyl-23-(morpholine-4-carbonyl)-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]-3,6,9,15,18,21,25,28,31,34,41-undecone.

What is the SMILES notation for (2S,8S,12R,14S,20S,23S,27S,30S,36S,38R,39R)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-27-ethyl-4,19,22,26,32,35,38,39-octamethyl-23-(morpholine-4-carbonyl)-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]-3,6,9,15,18,21,25,28,31,34,41-undecone?

The canonical SMILES for (2S,8S,12R,14S,20S,23S,27S,30S,36S,38R,39R)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-27-ethyl-4,19,22,26,32,35,38,39-octamethyl-23-(morpholine-4-carbonyl)-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]-3,6,9,15,18,21,25,28,31,34,41-undecone 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)N3CCOCC3)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]3C[C@@H](C)[C@@H](C)CN(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,38R,39R)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-27-ethyl-4,19,22,26,32,35,38,39-octamethyl-23-(morpholine-4-carbonyl)-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]-3,6,9,15,18,21,25,28,31,34,41-undecone?

The InChIKey is HCEMRHDNJDDDCA-FQTQEKJRSA-N. The full InChI is InChI=1S/C76H118F8N12O14/c1-13-43(4)63-71(106)89(8)42-61(99)91(10)56-33-44(5)45(6)39-95(70(56)105)58(36-46-21-24-49(25-22-46)75(79,80)81)68(103)88(7)41-59(97)85-53(26-23-47-34-51(77)62(52(78)35-47)76(82,83)84)67(102)96-40-50(110-15-3)37-55(96)66(101)87-74(27-18-28-74)73(108)93(12)64(48-19-16-17-20-48)72(107)92(11)57(69(104)94-29-31-109-32-30-94)38-60(98)90(9)54(14-2)65(100)86-63/h43-58,62-64H,13-42H2,1-12H3,(H,85,97)(H,86,100)(H,87,101)/t43-,44+,45-,46?,47?,49?,50+,51?,52?,53-,54-,55-,56-,57-,58-,62?,63-,64-/m0/s1.

What are the key properties of (2S,8S,12R,14S,20S,23S,27S,30S,36S,38R,39R)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-27-ethyl-4,19,22,26,32,35,38,39-octamethyl-23-(morpholine-4-carbonyl)-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]-3,6,9,15,18,21,25,28,31,34,41-undecone?

(2S,8S,12R,14S,20S,23S,27S,30S,36S,38R,39R)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-27-ethyl-4,19,22,26,32,35,38,39-octamethyl-23-(morpholine-4-carbonyl)-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]-3,6,9,15,18,21,25,28,31,34,41-undecone has a molecular weight of 1575.83 g/mol, XLogP of 5.81, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,8S,12R,14S,20S,23S,27S,30S,36S,38R,39R)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-27-ethyl-4,19,22,26,32,35,38,39-octamethyl-23-(morpholine-4-carbonyl)-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]-3,6,9,15,18,21,25,28,31,34,41-undecone is sourced from PubChem (CID 177259075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).