(2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-(3,4-dichlorocyclohexyl)ethyl]-12-ethoxy-N,4,16,19,22,26,32,35-octamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-(propoxymethyl)-N-propyl-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]-23-carboxamide

C77H123Cl2F3N12O14 — CID 177257648

About (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-(3,4-dichlorocyclohexyl)ethyl]-12-ethoxy-N,4,16,19,22,26,32,35-octamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-(propoxymethyl)-N-propyl-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]-23-carboxamide

(2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-(3,4-dichlorocyclohexyl)ethyl]-12-ethoxy-N,4,16,19,22,26,32,35-octamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-(propoxymethyl)-N-propyl-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]-23-carboxamide (PubChem CID 177257648) has the molecular formula C77H123Cl2F3N12O14 and a molecular weight of 1568.80 g/mol. Its IUPAC name is (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-(3,4-dichlorocyclohexyl)ethyl]-12-ethoxy-N,4,16,19,22,26,32,35-octamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-(propoxymethyl)-N-propyl-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]-23-carboxamide.

Molecular Properties

• Compound Name: (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-(3,4-dichlorocyclohexyl)ethyl]-12-ethoxy-N,4,16,19,22,26,32,35-octamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-(propoxymethyl)-N-propyl-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]-23-carboxamide
• PubChem CID: 177257648
• Molecular Formula: C77H123Cl2F3N12O14
• Molecular Weight: 1568.80 g/mol
• Exact Mass: 1566.86
• IUPAC Name: (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-(3,4-dichlorocyclohexyl)ethyl]-12-ethoxy-N,4,16,19,22,26,32,35-octamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-(propoxymethyl)-N-propyl-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]-23-carboxamide
• SMILES: CCCOC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)CC(=O)N(C)[C@H]2C/C=C\CCN(C2=O)[C@@H](CC2CCC(C(F)(F)F)CC2)C(=O)N(C)CC(=O)N[C@@H](CCC2CCC(Cl)C(Cl)C2)C(=O)N2C[C@H](OCC)C[C@H]2C(=O)N(C)C2(CCC2)C(=O)N(C)[C@@H](C2CCCC2)C(=O)N(C)[C@H](C(=O)N(C)CCC)CC(=O)N1C
• InChI: InChI=1S/C77H123Cl2F3N12O14/c1-14-37-85(6)69(100)58-43-63(96)89(10)61(47-107-39-15-2)67(98)84-65(48(5)16-3)73(104)87(8)46-64(97)88(9)57-26-19-18-22-38-93(72(57)103)59(41-50-27-31-52(32-28-50)77(80,81)82)70(101)86(7)45-62(95)83-56(34-30-49-29-33-54(78)55(79)40-49)68(99)94-44-53(108-17-4)42-60(94)71(102)92(13)76(35-23-36-76)75(106)91(12)66(74(105)90(58)11)51-24-20-21-25-51/h18-19,48-61,65-66H,14-17,20-47H2,1-13H3,(H,83,95)(H,84,98)/b19-18-/t48-,49?,50?,52?,53+,54?,55?,56-,57-,58-,59-,60-,61-,65-,66-/m0/s1
• InChIKey: DGGIAKOQEXMKED-GMFATWOZSA-N
• XLogP: 6.60
• TPSA: 279.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1568.80
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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]-20-cyclopentyl-8-[2-(3,4-dichlorocyclohexyl)ethyl]-12-ethoxy-N,4,16,19,22,26,32,35-octamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-(propoxymethyl)-N-propyl-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]-23-carboxamide?

The IUPAC name of (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-(3,4-dichlorocyclohexyl)ethyl]-12-ethoxy-N,4,16,19,22,26,32,35-octamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-(propoxymethyl)-N-propyl-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]-23-carboxamide (CID 177257648) is (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-(3,4-dichlorocyclohexyl)ethyl]-12-ethoxy-N,4,16,19,22,26,32,35-octamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-(propoxymethyl)-N-propyl-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]-23-carboxamide.

What is the SMILES notation for (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-(3,4-dichlorocyclohexyl)ethyl]-12-ethoxy-N,4,16,19,22,26,32,35-octamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-(propoxymethyl)-N-propyl-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]-23-carboxamide?

The canonical SMILES for (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-(3,4-dichlorocyclohexyl)ethyl]-12-ethoxy-N,4,16,19,22,26,32,35-octamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-(propoxymethyl)-N-propyl-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]-23-carboxamide is CCCOC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)CC(=O)N(C)[C@H]2C/C=C\CCN(C2=O)[C@@H](CC2CCC(C(F)(F)F)CC2)C(=O)N(C)CC(=O)N[C@@H](CCC2CCC(Cl)C(Cl)C2)C(=O)N2C[C@H](OCC)C[C@H]2C(=O)N(C)C2(CCC2)C(=O)N(C)[C@@H](C2CCCC2)C(=O)N(C)[C@H](C(=O)N(C)CCC)CC(=O)N1C.

What is the InChIKey of (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-(3,4-dichlorocyclohexyl)ethyl]-12-ethoxy-N,4,16,19,22,26,32,35-octamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-(propoxymethyl)-N-propyl-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]-23-carboxamide?

The InChIKey is DGGIAKOQEXMKED-GMFATWOZSA-N. The full InChI is InChI=1S/C77H123Cl2F3N12O14/c1-14-37-85(6)69(100)58-43-63(96)89(10)61(47-107-39-15-2)67(98)84-65(48(5)16-3)73(104)87(8)46-64(97)88(9)57-26-19-18-22-38-93(72(57)103)59(41-50-27-31-52(32-28-50)77(80,81)82)70(101)86(7)45-62(95)83-56(34-30-49-29-33-54(78)55(79)40-49)68(99)94-44-53(108-17-4)42-60(94)71(102)92(13)76(35-23-36-76)75(106)91(12)66(74(105)90(58)11)51-24-20-21-25-51/h18-19,48-61,65-66H,14-17,20-47H2,1-13H3,(H,83,95)(H,84,98)/b19-18-/t48-,49?,50?,52?,53+,54?,55?,56-,57-,58-,59-,60-,61-,65-,66-/m0/s1.

What are the key properties of (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-(3,4-dichlorocyclohexyl)ethyl]-12-ethoxy-N,4,16,19,22,26,32,35-octamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-(propoxymethyl)-N-propyl-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]-23-carboxamide?

(2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-(3,4-dichlorocyclohexyl)ethyl]-12-ethoxy-N,4,16,19,22,26,32,35-octamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-(propoxymethyl)-N-propyl-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]-23-carboxamide has a molecular weight of 1568.80 g/mol, XLogP of 6.60, 17 rotatable bonds, 2 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]-20-cyclopentyl-8-[2-(3,4-dichlorocyclohexyl)ethyl]-12-ethoxy-N,4,16,19,22,26,32,35-octamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-(propoxymethyl)-N-propyl-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]-23-carboxamide is sourced from PubChem (CID 177257648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).