(2S,8S,12R,14S,20S,23S,27S,30S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-(2,2-difluoroethyl)-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-4,19,22,26,32,35-hexamethyl-23-(piperidine-1-carbonyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-3,6,9,15,18,21,25,28,31,34,42-undecone

C76H114F10N12O13 — CID 177258577

About (2S,8S,12R,14S,20S,23S,27S,30S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-(2,2-difluoroethyl)-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-4,19,22,26,32,35-hexamethyl-23-(piperidine-1-carbonyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-3,6,9,15,18,21,25,28,31,34,42-undecone

(2S,8S,12R,14S,20S,23S,27S,30S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-(2,2-difluoroethyl)-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-4,19,22,26,32,35-hexamethyl-23-(piperidine-1-carbonyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-3,6,9,15,18,21,25,28,31,34,42-undecone (PubChem CID 177258577) has the molecular formula C76H114F10N12O13 and a molecular weight of 1593.80 g/mol. Its IUPAC name is (2S,8S,12R,14S,20S,23S,27S,30S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-(2,2-difluoroethyl)-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-4,19,22,26,32,35-hexamethyl-23-(piperidine-1-carbonyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-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,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-(2,2-difluoroethyl)-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-4,19,22,26,32,35-hexamethyl-23-(piperidine-1-carbonyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-3,6,9,15,18,21,25,28,31,34,42-undecone
• PubChem CID: 177258577
• Molecular Formula: C76H114F10N12O13
• Molecular Weight: 1593.80 g/mol
• Exact Mass: 1592.85
• IUPAC Name: (2S,8S,12R,14S,20S,23S,27S,30S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-(2,2-difluoroethyl)-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-4,19,22,26,32,35-hexamethyl-23-(piperidine-1-carbonyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-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)N3CCCCC3)CC(=O)N(C)[C@@H](CC(F)F)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)CC(=O)N(C)C3C/C=C\CCN(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/C76H114F10N12O13/c1-10-44(3)63-71(108)91(5)43-61(101)92(6)53-23-14-12-19-34-97(70(53)107)57(37-45-24-27-48(28-25-45)75(81,82)83)68(105)90(4)42-59(99)87-52(29-26-46-35-50(77)62(51(78)36-46)76(84,85)86)67(104)98-41-49(111-11-2)38-55(98)66(103)89-74(30-20-31-74)73(110)95(9)64(47-21-15-16-22-47)72(109)94(8)56(69(106)96-32-17-13-18-33-96)40-60(100)93(7)54(39-58(79)80)65(102)88-63/h12,14,44-58,62-64H,10-11,13,15-43H2,1-9H3,(H,87,99)(H,88,102)(H,89,103)/b14-12-/t44-,45?,46?,48?,49+,50?,51?,52-,53?,54-,55-,56-,57-,62?,63-,64-/m0/s1
• InChIKey: NSEMIQXRKHYCRN-ASDQSRTMSA-N
• XLogP: 6.88
• TPSA: 279.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1593.80
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,8S,12R,14S,20S,23S,27S,30S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-(2,2-difluoroethyl)-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-4,19,22,26,32,35-hexamethyl-23-(piperidine-1-carbonyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-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,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-(2,2-difluoroethyl)-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-4,19,22,26,32,35-hexamethyl-23-(piperidine-1-carbonyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-3,6,9,15,18,21,25,28,31,34,42-undecone (CID 177258577) is (2S,8S,12R,14S,20S,23S,27S,30S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-(2,2-difluoroethyl)-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-4,19,22,26,32,35-hexamethyl-23-(piperidine-1-carbonyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-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,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-(2,2-difluoroethyl)-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-4,19,22,26,32,35-hexamethyl-23-(piperidine-1-carbonyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-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,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-(2,2-difluoroethyl)-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-4,19,22,26,32,35-hexamethyl-23-(piperidine-1-carbonyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-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)N3CCCCC3)CC(=O)N(C)[C@@H](CC(F)F)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)CC(=O)N(C)C3C/C=C\CCN(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,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-(2,2-difluoroethyl)-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-4,19,22,26,32,35-hexamethyl-23-(piperidine-1-carbonyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-3,6,9,15,18,21,25,28,31,34,42-undecone?

The InChIKey is NSEMIQXRKHYCRN-ASDQSRTMSA-N. The full InChI is InChI=1S/C76H114F10N12O13/c1-10-44(3)63-71(108)91(5)43-61(101)92(6)53-23-14-12-19-34-97(70(53)107)57(37-45-24-27-48(28-25-45)75(81,82)83)68(105)90(4)42-59(99)87-52(29-26-46-35-50(77)62(51(78)36-46)76(84,85)86)67(104)98-41-49(111-11-2)38-55(98)66(103)89-74(30-20-31-74)73(110)95(9)64(47-21-15-16-22-47)72(109)94(8)56(69(106)96-32-17-13-18-33-96)40-60(100)93(7)54(39-58(79)80)65(102)88-63/h12,14,44-58,62-64H,10-11,13,15-43H2,1-9H3,(H,87,99)(H,88,102)(H,89,103)/b14-12-/t44-,45?,46?,48?,49+,50?,51?,52-,53?,54-,55-,56-,57-,62?,63-,64-/m0/s1.

What are the key properties of (2S,8S,12R,14S,20S,23S,27S,30S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-(2,2-difluoroethyl)-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-4,19,22,26,32,35-hexamethyl-23-(piperidine-1-carbonyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-3,6,9,15,18,21,25,28,31,34,42-undecone?

(2S,8S,12R,14S,20S,23S,27S,30S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-(2,2-difluoroethyl)-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-4,19,22,26,32,35-hexamethyl-23-(piperidine-1-carbonyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-3,6,9,15,18,21,25,28,31,34,42-undecone has a molecular weight of 1593.80 g/mol, XLogP of 6.88, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,8S,12R,14S,20S,23S,27S,30S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-(2,2-difluoroethyl)-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-4,19,22,26,32,35-hexamethyl-23-(piperidine-1-carbonyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-3,6,9,15,18,21,25,28,31,34,42-undecone is sourced from PubChem (CID 177258577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).