(2S,8S,12R,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-27-(cyclohexylmethyl)-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-22-ethyl-4,19,26,32,35-pentamethyl-23-(morpholine-4-carbonyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracontane-17,1'-cyclobutane]-3,6,9,15,18,21,25,28,31,34,42-undecone

C81H126F8N12O14 — CID 177259074

About (2S,8S,12R,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-27-(cyclohexylmethyl)-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-22-ethyl-4,19,26,32,35-pentamethyl-23-(morpholine-4-carbonyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracontane-17,1'-cyclobutane]-3,6,9,15,18,21,25,28,31,34,42-undecone

(2S,8S,12R,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-27-(cyclohexylmethyl)-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-22-ethyl-4,19,26,32,35-pentamethyl-23-(morpholine-4-carbonyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracontane-17,1'-cyclobutane]-3,6,9,15,18,21,25,28,31,34,42-undecone (PubChem CID 177259074) has the molecular formula C81H126F8N12O14 and a molecular weight of 1643.95 g/mol. Its IUPAC name is (2S,8S,12R,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-27-(cyclohexylmethyl)-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-22-ethyl-4,19,26,32,35-pentamethyl-23-(morpholine-4-carbonyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracontane-17,1'-cyclobutane]-3,6,9,15,18,21,25,28,31,34,42-undecone.

Molecular Properties

• Compound Name: (2S,8S,12R,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-27-(cyclohexylmethyl)-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-22-ethyl-4,19,26,32,35-pentamethyl-23-(morpholine-4-carbonyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracontane-17,1'-cyclobutane]-3,6,9,15,18,21,25,28,31,34,42-undecone
• PubChem CID: 177259074
• Molecular Formula: C81H126F8N12O14
• Molecular Weight: 1643.95 g/mol
• Exact Mass: 1642.94
• IUPAC Name: (2S,8S,12R,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-27-(cyclohexylmethyl)-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-22-ethyl-4,19,26,32,35-pentamethyl-23-(morpholine-4-carbonyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracontane-17,1'-cyclobutane]-3,6,9,15,18,21,25,28,31,34,42-undecone
• 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)N3CCOCC3)CC(=O)N(C)[C@@H](CC3CCCCC3)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)CC(=O)N(C)[C@H]3CCCCCN(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/C81H126F8N12O14/c1-10-49(4)68-76(111)94(6)48-66(104)95(7)59-26-17-14-20-35-100(75(59)110)62(43-51-27-30-54(31-28-51)80(84,85)86)73(108)93(5)47-64(102)90-58(32-29-52-40-56(82)67(57(83)41-52)81(87,88)89)72(107)101-46-55(115-12-3)44-61(101)71(106)92-79(33-21-34-79)78(113)97(9)69(53-24-18-19-25-53)77(112)99(11-2)63(74(109)98-36-38-114-39-37-98)45-65(103)96(8)60(70(105)91-68)42-50-22-15-13-16-23-50/h49-63,67-69H,10-48H2,1-9H3,(H,90,102)(H,91,105)(H,92,106)/t49-,51?,52?,54?,55+,56?,57?,58-,59-,60-,61-,62-,63-,67?,68-,69-/m0/s1
• InChIKey: MJWQBDZYJQPCRW-QTWKRFCDSA-N
• XLogP: 7.66
• TPSA: 288.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1643.95
LogP ≤ 5	7.66
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)-30-[(2S)-butan-2-yl]-27-(cyclohexylmethyl)-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-22-ethyl-4,19,26,32,35-pentamethyl-23-(morpholine-4-carbonyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracontane-17,1'-cyclobutane]-3,6,9,15,18,21,25,28,31,34,42-undecone?

The IUPAC name of (2S,8S,12R,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-27-(cyclohexylmethyl)-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-22-ethyl-4,19,26,32,35-pentamethyl-23-(morpholine-4-carbonyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracontane-17,1'-cyclobutane]-3,6,9,15,18,21,25,28,31,34,42-undecone (CID 177259074) is (2S,8S,12R,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-27-(cyclohexylmethyl)-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-22-ethyl-4,19,26,32,35-pentamethyl-23-(morpholine-4-carbonyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracontane-17,1'-cyclobutane]-3,6,9,15,18,21,25,28,31,34,42-undecone.

What is the SMILES notation for (2S,8S,12R,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-27-(cyclohexylmethyl)-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-22-ethyl-4,19,26,32,35-pentamethyl-23-(morpholine-4-carbonyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracontane-17,1'-cyclobutane]-3,6,9,15,18,21,25,28,31,34,42-undecone?

The canonical SMILES for (2S,8S,12R,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-27-(cyclohexylmethyl)-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-22-ethyl-4,19,26,32,35-pentamethyl-23-(morpholine-4-carbonyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracontane-17,1'-cyclobutane]-3,6,9,15,18,21,25,28,31,34,42-undecone 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)N3CCOCC3)CC(=O)N(C)[C@@H](CC3CCCCC3)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)CC(=O)N(C)[C@H]3CCCCCN(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]-27-(cyclohexylmethyl)-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-22-ethyl-4,19,26,32,35-pentamethyl-23-(morpholine-4-carbonyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracontane-17,1'-cyclobutane]-3,6,9,15,18,21,25,28,31,34,42-undecone?

The InChIKey is MJWQBDZYJQPCRW-QTWKRFCDSA-N. The full InChI is InChI=1S/C81H126F8N12O14/c1-10-49(4)68-76(111)94(6)48-66(104)95(7)59-26-17-14-20-35-100(75(59)110)62(43-51-27-30-54(31-28-51)80(84,85)86)73(108)93(5)47-64(102)90-58(32-29-52-40-56(82)67(57(83)41-52)81(87,88)89)72(107)101-46-55(115-12-3)44-61(101)71(106)92-79(33-21-34-79)78(113)97(9)69(53-24-18-19-25-53)77(112)99(11-2)63(74(109)98-36-38-114-39-37-98)45-65(103)96(8)60(70(105)91-68)42-50-22-15-13-16-23-50/h49-63,67-69H,10-48H2,1-9H3,(H,90,102)(H,91,105)(H,92,106)/t49-,51?,52?,54?,55+,56?,57?,58-,59-,60-,61-,62-,63-,67?,68-,69-/m0/s1.

What are the key properties of (2S,8S,12R,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-27-(cyclohexylmethyl)-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-22-ethyl-4,19,26,32,35-pentamethyl-23-(morpholine-4-carbonyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracontane-17,1'-cyclobutane]-3,6,9,15,18,21,25,28,31,34,42-undecone?

(2S,8S,12R,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-27-(cyclohexylmethyl)-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-22-ethyl-4,19,26,32,35-pentamethyl-23-(morpholine-4-carbonyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracontane-17,1'-cyclobutane]-3,6,9,15,18,21,25,28,31,34,42-undecone has a molecular weight of 1643.95 g/mol, XLogP of 7.66, 14 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)-30-[(2S)-butan-2-yl]-27-(cyclohexylmethyl)-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-22-ethyl-4,19,26,32,35-pentamethyl-23-(morpholine-4-carbonyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracontane-17,1'-cyclobutane]-3,6,9,15,18,21,25,28,31,34,42-undecone is sourced from PubChem (CID 177259074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).