(2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-32-cyclopropyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-20-(2,2-dimethylpropyl)-12-ethoxy-N,N,3',3',4,19,22,26,35-nonamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-propylspiro[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

C78H125F5N12O13 — CID 177258822

About (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-32-cyclopropyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-20-(2,2-dimethylpropyl)-12-ethoxy-N,N,3',3',4,19,22,26,35-nonamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-propylspiro[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]-32-cyclopropyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-20-(2,2-dimethylpropyl)-12-ethoxy-N,N,3',3',4,19,22,26,35-nonamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-propylspiro[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 177258822) has the molecular formula C78H125F5N12O13 and a molecular weight of 1533.92 g/mol. Its IUPAC name is (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-32-cyclopropyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-20-(2,2-dimethylpropyl)-12-ethoxy-N,N,3',3',4,19,22,26,35-nonamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-propylspiro[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]-32-cyclopropyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-20-(2,2-dimethylpropyl)-12-ethoxy-N,N,3',3',4,19,22,26,35-nonamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-propylspiro[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: 177258822
• Molecular Formula: C78H125F5N12O13
• Molecular Weight: 1533.92 g/mol
• Exact Mass: 1532.94
• IUPAC Name: (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-32-cyclopropyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-20-(2,2-dimethylpropyl)-12-ethoxy-N,N,3',3',4,19,22,26,35-nonamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-propylspiro[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: CCC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C2CC2)CC(=O)N(C)[C@H]2C/C=C\CCN(C2=O)[C@@H](CC2CCC(C)CC2)C(=O)N(C)CC(=O)N[C@@H](CCC2CC(F)C(C(F)(F)F)C(F)C2)C(=O)N2C[C@H](OCC)C[C@H]2C(=O)NC2(CC(C)(C)C2)C(=O)N(C)[C@@H](CC(C)(C)C)C(=O)N(C)[C@H](C(=O)N(C)C)CC(=O)N1C
• InChI: InChI=1S/C78H125F5N12O13/c1-18-24-55-66(99)85-65(47(5)19-2)73(106)94(50-31-32-50)43-63(98)90(15)56-25-22-21-23-34-93(72(56)105)59(37-48-28-26-46(4)27-29-48)70(103)88(13)42-61(96)84-54(33-30-49-35-52(79)64(53(80)36-49)78(81,82)83)68(101)95-41-51(108-20-3)38-57(95)67(100)86-77(44-76(9,10)45-77)74(107)92(17)60(40-75(6,7)8)71(104)91(16)58(69(102)87(11)12)39-62(97)89(55)14/h21-22,46-60,64-65H,18-20,23-45H2,1-17H3,(H,84,96)(H,85,99)(H,86,100)/b22-21-/t46?,47-,48?,49?,51+,52?,53?,54-,55-,56-,57-,58-,59-,60-,64?,65-/m0/s1
• InChIKey: SNKVNAVAJDAXOO-HTKOVUNASA-N
• XLogP: 6.98
• TPSA: 279.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1533.92
LogP ≤ 5	6.98
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,36S,38Z)-30-[(2S)-butan-2-yl]-32-cyclopropyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-20-(2,2-dimethylpropyl)-12-ethoxy-N,N,3',3',4,19,22,26,35-nonamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-propylspiro[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]-32-cyclopropyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-20-(2,2-dimethylpropyl)-12-ethoxy-N,N,3',3',4,19,22,26,35-nonamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-propylspiro[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 177258822) is (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-32-cyclopropyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-20-(2,2-dimethylpropyl)-12-ethoxy-N,N,3',3',4,19,22,26,35-nonamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-propylspiro[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]-32-cyclopropyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-20-(2,2-dimethylpropyl)-12-ethoxy-N,N,3',3',4,19,22,26,35-nonamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-propylspiro[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]-32-cyclopropyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-20-(2,2-dimethylpropyl)-12-ethoxy-N,N,3',3',4,19,22,26,35-nonamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-propylspiro[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 CCC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C2CC2)CC(=O)N(C)[C@H]2C/C=C\CCN(C2=O)[C@@H](CC2CCC(C)CC2)C(=O)N(C)CC(=O)N[C@@H](CCC2CC(F)C(C(F)(F)F)C(F)C2)C(=O)N2C[C@H](OCC)C[C@H]2C(=O)NC2(CC(C)(C)C2)C(=O)N(C)[C@@H](CC(C)(C)C)C(=O)N(C)[C@H](C(=O)N(C)C)CC(=O)N1C.

What is the InChIKey of (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-32-cyclopropyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-20-(2,2-dimethylpropyl)-12-ethoxy-N,N,3',3',4,19,22,26,35-nonamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-propylspiro[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 SNKVNAVAJDAXOO-HTKOVUNASA-N. The full InChI is InChI=1S/C78H125F5N12O13/c1-18-24-55-66(99)85-65(47(5)19-2)73(106)94(50-31-32-50)43-63(98)90(15)56-25-22-21-23-34-93(72(56)105)59(37-48-28-26-46(4)27-29-48)70(103)88(13)42-61(96)84-54(33-30-49-35-52(79)64(53(80)36-49)78(81,82)83)68(101)95-41-51(108-20-3)38-57(95)67(100)86-77(44-76(9,10)45-77)74(107)92(17)60(40-75(6,7)8)71(104)91(16)58(69(102)87(11)12)39-62(97)89(55)14/h21-22,46-60,64-65H,18-20,23-45H2,1-17H3,(H,84,96)(H,85,99)(H,86,100)/b22-21-/t46?,47-,48?,49?,51+,52?,53?,54-,55-,56-,57-,58-,59-,60-,64?,65-/m0/s1.

What are the key properties of (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-32-cyclopropyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-20-(2,2-dimethylpropyl)-12-ethoxy-N,N,3',3',4,19,22,26,35-nonamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-propylspiro[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]-32-cyclopropyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-20-(2,2-dimethylpropyl)-12-ethoxy-N,N,3',3',4,19,22,26,35-nonamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-propylspiro[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 1533.92 g/mol, XLogP of 6.98, 14 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,36S,38Z)-30-[(2S)-butan-2-yl]-32-cyclopropyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-20-(2,2-dimethylpropyl)-12-ethoxy-N,N,3',3',4,19,22,26,35-nonamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-propylspiro[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 177258822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).