(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-4,19,22,26,32,35-hexamethyl-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

C80H124F8N12O14 — CID 177258599

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-4,19,22,26,32,35-hexamethyl-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-4,19,22,26,32,35-hexamethyl-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 177258599) has the molecular formula C80H124F8N12O14 and a molecular weight of 1629.93 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-4,19,22,26,32,35-hexamethyl-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-4,19,22,26,32,35-hexamethyl-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: 177258599
• Molecular Formula: C80H124F8N12O14
• Molecular Weight: 1629.93 g/mol
• Exact Mass: 1628.92
• 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-4,19,22,26,32,35-hexamethyl-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(C)[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/C80H124F8N12O14/c1-10-48(3)67-75(110)93(5)47-65(103)94(6)58-25-16-13-19-34-99(74(58)109)62(42-50-26-29-53(30-27-50)79(83,84)85)72(107)92(4)46-63(101)89-57(31-28-51-39-55(81)66(56(82)40-51)80(86,87)88)71(106)100-45-54(114-11-2)43-60(100)70(105)91-78(32-20-33-78)77(112)97(9)68(52-23-17-18-24-52)76(111)96(8)61(73(108)98-35-37-113-38-36-98)44-64(102)95(7)59(69(104)90-67)41-49-21-14-12-15-22-49/h48-62,66-68H,10-47H2,1-9H3,(H,89,101)(H,90,104)(H,91,105)/t48-,50?,51?,53?,54+,55?,56?,57-,58-,59-,60-,61-,62-,66?,67-,68-/m0/s1
• InChIKey: ITVMPWAJPHMMDE-HTSQRXOOSA-N
• XLogP: 7.27
• TPSA: 288.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1629.93
LogP ≤ 5	7.27
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-4,19,22,26,32,35-hexamethyl-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-4,19,22,26,32,35-hexamethyl-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 177258599) 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-4,19,22,26,32,35-hexamethyl-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-4,19,22,26,32,35-hexamethyl-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-4,19,22,26,32,35-hexamethyl-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(C)[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-4,19,22,26,32,35-hexamethyl-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 ITVMPWAJPHMMDE-HTSQRXOOSA-N. The full InChI is InChI=1S/C80H124F8N12O14/c1-10-48(3)67-75(110)93(5)47-65(103)94(6)58-25-16-13-19-34-99(74(58)109)62(42-50-26-29-53(30-27-50)79(83,84)85)72(107)92(4)46-63(101)89-57(31-28-51-39-55(81)66(56(82)40-51)80(86,87)88)71(106)100-45-54(114-11-2)43-60(100)70(105)91-78(32-20-33-78)77(112)97(9)68(52-23-17-18-24-52)76(111)96(8)61(73(108)98-35-37-113-38-36-98)44-64(102)95(7)59(69(104)90-67)41-49-21-14-12-15-22-49/h48-62,66-68H,10-47H2,1-9H3,(H,89,101)(H,90,104)(H,91,105)/t48-,50?,51?,53?,54+,55?,56?,57-,58-,59-,60-,61-,62-,66?,67-,68-/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-4,19,22,26,32,35-hexamethyl-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-4,19,22,26,32,35-hexamethyl-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 1629.93 g/mol, XLogP of 7.27, 13 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-4,19,22,26,32,35-hexamethyl-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 177258599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).