(2S,8S,12R,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-[(3,4-dichlorocyclohexyl)methyl]-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-2-[(4-fluorocyclohexyl)methyl]-4,19,22,26,32,35-hexamethyl-23-(morpholine-4-carbonyl)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

C79H122Cl2F6N12O14 — CID 177257859

About (2S,8S,12R,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-[(3,4-dichlorocyclohexyl)methyl]-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-2-[(4-fluorocyclohexyl)methyl]-4,19,22,26,32,35-hexamethyl-23-(morpholine-4-carbonyl)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]-20-cyclopentyl-27-[(3,4-dichlorocyclohexyl)methyl]-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-2-[(4-fluorocyclohexyl)methyl]-4,19,22,26,32,35-hexamethyl-23-(morpholine-4-carbonyl)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 177257859) has the molecular formula C79H122Cl2F6N12O14 and a molecular weight of 1648.81 g/mol. Its IUPAC name is (2S,8S,12R,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-[(3,4-dichlorocyclohexyl)methyl]-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-2-[(4-fluorocyclohexyl)methyl]-4,19,22,26,32,35-hexamethyl-23-(morpholine-4-carbonyl)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]-20-cyclopentyl-27-[(3,4-dichlorocyclohexyl)methyl]-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-2-[(4-fluorocyclohexyl)methyl]-4,19,22,26,32,35-hexamethyl-23-(morpholine-4-carbonyl)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: 177257859
• Molecular Formula: C79H122Cl2F6N12O14
• Molecular Weight: 1648.81 g/mol
• Exact Mass: 1646.85
• IUPAC Name: (2S,8S,12R,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-[(3,4-dichlorocyclohexyl)methyl]-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-2-[(4-fluorocyclohexyl)methyl]-4,19,22,26,32,35-hexamethyl-23-(morpholine-4-carbonyl)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](CC3CCC(Cl)C(Cl)C3)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(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/C79H122Cl2F6N12O14/c1-10-46(3)67-75(109)92(5)45-65(102)93(6)58-20-13-12-16-31-98(74(58)108)62(39-47-21-25-51(82)26-22-47)72(106)91(4)44-63(100)88-57(28-24-49-37-55(83)66(56(84)38-49)79(85,86)87)71(105)99-43-52(113-11-2)41-60(99)70(104)90-78(29-17-30-78)77(111)96(9)68(50-18-14-15-19-50)76(110)95(8)61(73(107)97-32-34-112-35-33-97)42-64(101)94(7)59(69(103)89-67)40-48-23-27-53(80)54(81)36-48/h46-62,66-68H,10-45H2,1-9H3,(H,88,100)(H,89,103)(H,90,104)/t46-,47?,48?,49?,51?,52+,53?,54?,55?,56?,57-,58-,59-,60-,61-,62-,66?,67-,68-/m0/s1
• InChIKey: QKCMHCMEQZXSRT-PANNICLLSA-N
• XLogP: 6.86
• TPSA: 288.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1648.81
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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-27-[(3,4-dichlorocyclohexyl)methyl]-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-2-[(4-fluorocyclohexyl)methyl]-4,19,22,26,32,35-hexamethyl-23-(morpholine-4-carbonyl)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]-20-cyclopentyl-27-[(3,4-dichlorocyclohexyl)methyl]-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-2-[(4-fluorocyclohexyl)methyl]-4,19,22,26,32,35-hexamethyl-23-(morpholine-4-carbonyl)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 177257859) is (2S,8S,12R,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-[(3,4-dichlorocyclohexyl)methyl]-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-2-[(4-fluorocyclohexyl)methyl]-4,19,22,26,32,35-hexamethyl-23-(morpholine-4-carbonyl)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]-20-cyclopentyl-27-[(3,4-dichlorocyclohexyl)methyl]-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-2-[(4-fluorocyclohexyl)methyl]-4,19,22,26,32,35-hexamethyl-23-(morpholine-4-carbonyl)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]-20-cyclopentyl-27-[(3,4-dichlorocyclohexyl)methyl]-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-2-[(4-fluorocyclohexyl)methyl]-4,19,22,26,32,35-hexamethyl-23-(morpholine-4-carbonyl)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](CC3CCC(Cl)C(Cl)C3)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(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-27-[(3,4-dichlorocyclohexyl)methyl]-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-2-[(4-fluorocyclohexyl)methyl]-4,19,22,26,32,35-hexamethyl-23-(morpholine-4-carbonyl)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 QKCMHCMEQZXSRT-PANNICLLSA-N. The full InChI is InChI=1S/C79H122Cl2F6N12O14/c1-10-46(3)67-75(109)92(5)45-65(102)93(6)58-20-13-12-16-31-98(74(58)108)62(39-47-21-25-51(82)26-22-47)72(106)91(4)44-63(100)88-57(28-24-49-37-55(83)66(56(84)38-49)79(85,86)87)71(105)99-43-52(113-11-2)41-60(99)70(104)90-78(29-17-30-78)77(111)96(9)68(50-18-14-15-19-50)76(110)95(8)61(73(107)97-32-34-112-35-33-97)42-64(101)94(7)59(69(103)89-67)40-48-23-27-53(80)54(81)36-48/h46-62,66-68H,10-45H2,1-9H3,(H,88,100)(H,89,103)(H,90,104)/t46-,47?,48?,49?,51?,52+,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]-20-cyclopentyl-27-[(3,4-dichlorocyclohexyl)methyl]-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-2-[(4-fluorocyclohexyl)methyl]-4,19,22,26,32,35-hexamethyl-23-(morpholine-4-carbonyl)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]-20-cyclopentyl-27-[(3,4-dichlorocyclohexyl)methyl]-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-2-[(4-fluorocyclohexyl)methyl]-4,19,22,26,32,35-hexamethyl-23-(morpholine-4-carbonyl)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 1648.81 g/mol, XLogP of 6.86, 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]-20-cyclopentyl-27-[(3,4-dichlorocyclohexyl)methyl]-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-2-[(4-fluorocyclohexyl)methyl]-4,19,22,26,32,35-hexamethyl-23-(morpholine-4-carbonyl)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 177257859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).