(2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-27-(methoxymethyl)-3',3',4,19,22,26,32,35-octamethyl-20-pentan-3-yl-23-(pyrrolidine-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

C77H121ClF6N12O14 — CID 177258716

About (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-27-(methoxymethyl)-3',3',4,19,22,26,32,35-octamethyl-20-pentan-3-yl-23-(pyrrolidine-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,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-27-(methoxymethyl)-3',3',4,19,22,26,32,35-octamethyl-20-pentan-3-yl-23-(pyrrolidine-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 177258716) has the molecular formula C77H121ClF6N12O14 and a molecular weight of 1588.33 g/mol. Its IUPAC name is (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-27-(methoxymethyl)-3',3',4,19,22,26,32,35-octamethyl-20-pentan-3-yl-23-(pyrrolidine-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,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-27-(methoxymethyl)-3',3',4,19,22,26,32,35-octamethyl-20-pentan-3-yl-23-(pyrrolidine-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: 177258716
• Molecular Formula: C77H121ClF6N12O14
• Molecular Weight: 1588.33 g/mol
• Exact Mass: 1586.87
• IUPAC Name: (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-27-(methoxymethyl)-3',3',4,19,22,26,32,35-octamethyl-20-pentan-3-yl-23-(pyrrolidine-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(CC(C)(C)C3)C(=O)N(C)[C@@H](C(CC)CC)C(=O)N(C)[C@H](C(=O)N3CCCC3)CC(=O)N(C)[C@@H](COC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)CC(=O)N(C)[C@H]3C/C=C\CCN(C3=O)[C@@H](CC3CCC(C(F)(F)F)CC3)C(=O)N(C)CC(=O)N[C@@H](CCC3CCC(C(F)(F)F)C(Cl)C3)C(=O)N2C1
• InChI: InChI=1S/C77H121ClF6N12O14/c1-15-46(5)63-71(106)89(9)42-62(99)90(10)55-24-20-19-21-35-95(70(55)105)58(37-48-25-29-50(30-26-48)76(79,80)81)68(103)88(8)41-60(97)85-54(32-28-47-27-31-52(53(78)36-47)77(82,83)84)67(102)96-40-51(110-18-4)38-56(96)66(101)87-75(44-74(6,7)45-75)73(108)93(13)64(49(16-2)17-3)72(107)92(12)57(69(104)94-33-22-23-34-94)39-61(98)91(11)59(43-109-14)65(100)86-63/h19-20,46-59,63-64H,15-18,21-45H2,1-14H3,(H,85,97)(H,86,100)(H,87,101)/b20-19-/t46-,47?,48?,50?,51+,52?,53?,54-,55-,56-,57-,58-,59-,63-,64-/m0/s1
• InChIKey: FLJLMXSRSMBOFW-QVYJZRBHSA-N
• XLogP: 6.69
• TPSA: 288.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1588.33
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-27-(methoxymethyl)-3',3',4,19,22,26,32,35-octamethyl-20-pentan-3-yl-23-(pyrrolidine-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,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-27-(methoxymethyl)-3',3',4,19,22,26,32,35-octamethyl-20-pentan-3-yl-23-(pyrrolidine-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 177258716) is (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-27-(methoxymethyl)-3',3',4,19,22,26,32,35-octamethyl-20-pentan-3-yl-23-(pyrrolidine-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,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-27-(methoxymethyl)-3',3',4,19,22,26,32,35-octamethyl-20-pentan-3-yl-23-(pyrrolidine-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,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-27-(methoxymethyl)-3',3',4,19,22,26,32,35-octamethyl-20-pentan-3-yl-23-(pyrrolidine-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(CC(C)(C)C3)C(=O)N(C)[C@@H](C(CC)CC)C(=O)N(C)[C@H](C(=O)N3CCCC3)CC(=O)N(C)[C@@H](COC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)CC(=O)N(C)[C@H]3C/C=C\CCN(C3=O)[C@@H](CC3CCC(C(F)(F)F)CC3)C(=O)N(C)CC(=O)N[C@@H](CCC3CCC(C(F)(F)F)C(Cl)C3)C(=O)N2C1.

What is the InChIKey of (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-27-(methoxymethyl)-3',3',4,19,22,26,32,35-octamethyl-20-pentan-3-yl-23-(pyrrolidine-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 FLJLMXSRSMBOFW-QVYJZRBHSA-N. The full InChI is InChI=1S/C77H121ClF6N12O14/c1-15-46(5)63-71(106)89(9)42-62(99)90(10)55-24-20-19-21-35-95(70(55)105)58(37-48-25-29-50(30-26-48)76(79,80)81)68(103)88(8)41-60(97)85-54(32-28-47-27-31-52(53(78)36-47)77(82,83)84)67(102)96-40-51(110-18-4)38-56(96)66(101)87-75(44-74(6,7)45-75)73(108)93(13)64(49(16-2)17-3)72(107)92(12)57(69(104)94-33-22-23-34-94)39-61(98)91(11)59(43-109-14)65(100)86-63/h19-20,46-59,63-64H,15-18,21-45H2,1-14H3,(H,85,97)(H,86,100)(H,87,101)/b20-19-/t46-,47?,48?,50?,51+,52?,53?,54-,55-,56-,57-,58-,59-,63-,64-/m0/s1.

What are the key properties of (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-27-(methoxymethyl)-3',3',4,19,22,26,32,35-octamethyl-20-pentan-3-yl-23-(pyrrolidine-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,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-27-(methoxymethyl)-3',3',4,19,22,26,32,35-octamethyl-20-pentan-3-yl-23-(pyrrolidine-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 1588.33 g/mol, XLogP of 6.69, 15 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,38Z)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-27-(methoxymethyl)-3',3',4,19,22,26,32,35-octamethyl-20-pentan-3-yl-23-(pyrrolidine-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 177258716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).