(2S,8S,12R,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-2-[(4-fluorocyclohexyl)methyl]-27-(2-methoxyethyl)-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

C75H118F6N12O15 — CID 177257447

About (2S,8S,12R,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-2-[(4-fluorocyclohexyl)methyl]-27-(2-methoxyethyl)-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-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-2-[(4-fluorocyclohexyl)methyl]-27-(2-methoxyethyl)-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 177257447) has the molecular formula C75H118F6N12O15 and a molecular weight of 1541.83 g/mol. Its IUPAC name is (2S,8S,12R,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-2-[(4-fluorocyclohexyl)methyl]-27-(2-methoxyethyl)-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-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-2-[(4-fluorocyclohexyl)methyl]-27-(2-methoxyethyl)-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: 177257447
• Molecular Formula: C75H118F6N12O15
• Molecular Weight: 1541.83 g/mol
• Exact Mass: 1540.87
• IUPAC Name: (2S,8S,12R,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-2-[(4-fluorocyclohexyl)methyl]-27-(2-methoxyethyl)-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](CCOC)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/C75H118F6N12O15/c1-11-45(3)63-71(103)86(5)44-61(96)88(7)55-21-14-13-17-31-92(70(55)102)58(39-46-22-25-49(76)26-23-46)68(100)85(4)43-59(94)82-53(27-24-47-37-51(77)62(52(78)38-47)75(79,80)81)67(99)93-42-50(108-12-2)40-56(93)66(98)84-74(29-18-30-74)73(105)90(9)64(48-19-15-16-20-48)72(104)89(8)57(69(101)91-32-35-107-36-33-91)41-60(95)87(6)54(28-34-106-10)65(97)83-63/h45-58,62-64H,11-44H2,1-10H3,(H,82,94)(H,83,97)(H,84,98)/t45-,46?,47?,49?,50+,51?,52?,53-,54-,55-,56-,57-,58-,62?,63-,64-/m0/s1
• InChIKey: WMDHIKAXCBUOOS-BBYPNGPLSA-N
• XLogP: 4.50
• TPSA: 297.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1541.83
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-2-[(4-fluorocyclohexyl)methyl]-27-(2-methoxyethyl)-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-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-2-[(4-fluorocyclohexyl)methyl]-27-(2-methoxyethyl)-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 177257447) is (2S,8S,12R,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-2-[(4-fluorocyclohexyl)methyl]-27-(2-methoxyethyl)-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-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-2-[(4-fluorocyclohexyl)methyl]-27-(2-methoxyethyl)-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-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-2-[(4-fluorocyclohexyl)methyl]-27-(2-methoxyethyl)-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](CCOC)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-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-2-[(4-fluorocyclohexyl)methyl]-27-(2-methoxyethyl)-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 WMDHIKAXCBUOOS-BBYPNGPLSA-N. The full InChI is InChI=1S/C75H118F6N12O15/c1-11-45(3)63-71(103)86(5)44-61(96)88(7)55-21-14-13-17-31-92(70(55)102)58(39-46-22-25-49(76)26-23-46)68(100)85(4)43-59(94)82-53(27-24-47-37-51(77)62(52(78)38-47)75(79,80)81)67(99)93-42-50(108-12-2)40-56(93)66(98)84-74(29-18-30-74)73(105)90(9)64(48-19-15-16-20-48)72(104)89(8)57(69(101)91-32-35-107-36-33-91)41-60(95)87(6)54(28-34-106-10)65(97)83-63/h45-58,62-64H,11-44H2,1-10H3,(H,82,94)(H,83,97)(H,84,98)/t45-,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)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-2-[(4-fluorocyclohexyl)methyl]-27-(2-methoxyethyl)-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-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-2-[(4-fluorocyclohexyl)methyl]-27-(2-methoxyethyl)-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 1541.83 g/mol, XLogP of 4.50, 14 rotatable bonds, 3 hydrogen bond donors, and 15 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-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-2-[(4-fluorocyclohexyl)methyl]-27-(2-methoxyethyl)-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 177257447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).