(2S,8S,13S,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-4,19,22,26,32,35-hexamethyl-27-(2-methylpropyl)-23-(morpholine-4-carbonyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]-13-(3,3,3-trifluoropropoxy)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

C77H117F11N12O14 — CID 177257287

About (2S,8S,13S,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-4,19,22,26,32,35-hexamethyl-27-(2-methylpropyl)-23-(morpholine-4-carbonyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]-13-(3,3,3-trifluoropropoxy)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,13S,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-4,19,22,26,32,35-hexamethyl-27-(2-methylpropyl)-23-(morpholine-4-carbonyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]-13-(3,3,3-trifluoropropoxy)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 177257287) has the molecular formula C77H117F11N12O14 and a molecular weight of 1643.83 g/mol. Its IUPAC name is (2S,8S,13S,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-4,19,22,26,32,35-hexamethyl-27-(2-methylpropyl)-23-(morpholine-4-carbonyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]-13-(3,3,3-trifluoropropoxy)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,13S,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-4,19,22,26,32,35-hexamethyl-27-(2-methylpropyl)-23-(morpholine-4-carbonyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]-13-(3,3,3-trifluoropropoxy)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: 177257287
• Molecular Formula: C77H117F11N12O14
• Molecular Weight: 1643.83 g/mol
• Exact Mass: 1642.86
• IUPAC Name: (2S,8S,13S,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-4,19,22,26,32,35-hexamethyl-27-(2-methylpropyl)-23-(morpholine-4-carbonyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]-13-(3,3,3-trifluoropropoxy)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: CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N2CCOCC2)N(C)C(=O)[C@H](C2CCCC2)N(C)C(=O)C2(CCC2)NC(=O)[C@@H]2[C@@H](OCCC(F)(F)F)CCN2C(=O)[C@H](CCC2CC(F)C(C(F)(F)F)C(F)C2)NC(=O)CN(C)C(=O)[C@H](CC2CCC(C(F)(F)F)CC2)N2CCCC[C@@H](C2=O)N(C)C(=O)CN(C)C1=O
• InChI: InChI=1S/C77H117F11N12O14/c1-11-45(4)62-71(110)93(6)43-60(103)94(7)53-19-14-15-30-99(70(53)109)56(40-46-20-23-49(24-21-46)76(83,84)85)68(107)92(5)42-58(101)89-52(25-22-47-38-50(78)61(51(79)39-47)77(86,87)88)67(106)100-31-26-57(114-34-29-75(80,81)82)64(100)66(105)91-74(27-16-28-74)73(112)97(10)63(48-17-12-13-18-48)72(111)96(9)55(69(108)98-32-35-113-36-33-98)41-59(102)95(8)54(37-44(2)3)65(104)90-62/h44-57,61-64H,11-43H2,1-10H3,(H,89,101)(H,90,104)(H,91,105)/t45-,46?,47?,49?,50?,51?,52-,53-,54-,55-,56-,57-,61?,62-,63-,64-/m0/s1
• InChIKey: KYJGEIBBIGZQPK-VSUNUHLASA-N
• XLogP: 6.89
• TPSA: 288.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1643.83
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2S,8S,13S,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-4,19,22,26,32,35-hexamethyl-27-(2-methylpropyl)-23-(morpholine-4-carbonyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]-13-(3,3,3-trifluoropropoxy)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,13S,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-4,19,22,26,32,35-hexamethyl-27-(2-methylpropyl)-23-(morpholine-4-carbonyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]-13-(3,3,3-trifluoropropoxy)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 177257287) is (2S,8S,13S,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-4,19,22,26,32,35-hexamethyl-27-(2-methylpropyl)-23-(morpholine-4-carbonyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]-13-(3,3,3-trifluoropropoxy)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,13S,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-4,19,22,26,32,35-hexamethyl-27-(2-methylpropyl)-23-(morpholine-4-carbonyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]-13-(3,3,3-trifluoropropoxy)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,13S,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-4,19,22,26,32,35-hexamethyl-27-(2-methylpropyl)-23-(morpholine-4-carbonyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]-13-(3,3,3-trifluoropropoxy)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 CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N2CCOCC2)N(C)C(=O)[C@H](C2CCCC2)N(C)C(=O)C2(CCC2)NC(=O)[C@@H]2[C@@H](OCCC(F)(F)F)CCN2C(=O)[C@H](CCC2CC(F)C(C(F)(F)F)C(F)C2)NC(=O)CN(C)C(=O)[C@H](CC2CCC(C(F)(F)F)CC2)N2CCCC[C@@H](C2=O)N(C)C(=O)CN(C)C1=O.

What is the InChIKey of (2S,8S,13S,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-4,19,22,26,32,35-hexamethyl-27-(2-methylpropyl)-23-(morpholine-4-carbonyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]-13-(3,3,3-trifluoropropoxy)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 KYJGEIBBIGZQPK-VSUNUHLASA-N. The full InChI is InChI=1S/C77H117F11N12O14/c1-11-45(4)62-71(110)93(6)43-60(103)94(7)53-19-14-15-30-99(70(53)109)56(40-46-20-23-49(24-21-46)76(83,84)85)68(107)92(5)42-58(101)89-52(25-22-47-38-50(78)61(51(79)39-47)77(86,87)88)67(106)100-31-26-57(114-34-29-75(80,81)82)64(100)66(105)91-74(27-16-28-74)73(112)97(10)63(48-17-12-13-18-48)72(111)96(9)55(69(108)98-32-35-113-36-33-98)41-59(102)95(8)54(37-44(2)3)65(104)90-62/h44-57,61-64H,11-43H2,1-10H3,(H,89,101)(H,90,104)(H,91,105)/t45-,46?,47?,49?,50?,51?,52-,53-,54-,55-,56-,57-,61?,62-,63-,64-/m0/s1.

What are the key properties of (2S,8S,13S,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-4,19,22,26,32,35-hexamethyl-27-(2-methylpropyl)-23-(morpholine-4-carbonyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]-13-(3,3,3-trifluoropropoxy)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,13S,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-4,19,22,26,32,35-hexamethyl-27-(2-methylpropyl)-23-(morpholine-4-carbonyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]-13-(3,3,3-trifluoropropoxy)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 1643.83 g/mol, XLogP of 6.89, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,8S,13S,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-4,19,22,26,32,35-hexamethyl-27-(2-methylpropyl)-23-(morpholine-4-carbonyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]-13-(3,3,3-trifluoropropoxy)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 177257287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).