(2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-32-cyclopropyl-2-[(4,4-difluorocyclohexyl)methyl]-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N,N,3',3',4,19,22,26,35-nonamethyl-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

C77H119F7N12O13 — CID 177259142

About (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-32-cyclopropyl-2-[(4,4-difluorocyclohexyl)methyl]-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N,N,3',3',4,19,22,26,35-nonamethyl-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]-20-cyclopentyl-32-cyclopropyl-2-[(4,4-difluorocyclohexyl)methyl]-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N,N,3',3',4,19,22,26,35-nonamethyl-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 177259142) has the molecular formula C77H119F7N12O13 and a molecular weight of 1553.86 g/mol. Its IUPAC name is (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-32-cyclopropyl-2-[(4,4-difluorocyclohexyl)methyl]-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N,N,3',3',4,19,22,26,35-nonamethyl-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]-20-cyclopentyl-32-cyclopropyl-2-[(4,4-difluorocyclohexyl)methyl]-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N,N,3',3',4,19,22,26,35-nonamethyl-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: 177259142
• Molecular Formula: C77H119F7N12O13
• Molecular Weight: 1553.86 g/mol
• Exact Mass: 1552.89
• IUPAC Name: (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-32-cyclopropyl-2-[(4,4-difluorocyclohexyl)methyl]-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N,N,3',3',4,19,22,26,35-nonamethyl-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(F)(F)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](C2CCCC2)C(=O)N(C)[C@H](C(=O)N(C)C)CC(=O)N1C
• InChI: InChI=1S/C77H119F7N12O13/c1-14-22-54-65(100)86-63(45(4)15-2)71(106)95(49-27-28-49)42-61(99)91(11)55-25-18-17-21-34-94(70(55)105)58(37-46-30-32-76(80,81)33-31-46)69(104)89(9)41-59(97)85-53(29-26-47-35-51(78)62(52(79)36-47)77(82,83)84)67(102)96-40-50(109-16-3)38-56(96)66(101)87-75(43-74(5,6)44-75)73(108)93(13)64(48-23-19-20-24-48)72(107)92(12)57(68(103)88(7)8)39-60(98)90(54)10/h17-18,45-58,62-64H,14-16,19-44H2,1-13H3,(H,85,97)(H,86,100)(H,87,101)/b18-17-/t45-,47?,50+,51?,52?,53-,54-,55-,56-,57-,58-,62?,63-,64-/m0/s1
• InChIKey: GXNCAZSAKUKFAO-KQSQVHKXSA-N
• XLogP: 6.73
• TPSA: 279.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1553.86
LogP ≤ 5	6.73
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]-20-cyclopentyl-32-cyclopropyl-2-[(4,4-difluorocyclohexyl)methyl]-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N,N,3',3',4,19,22,26,35-nonamethyl-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]-20-cyclopentyl-32-cyclopropyl-2-[(4,4-difluorocyclohexyl)methyl]-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N,N,3',3',4,19,22,26,35-nonamethyl-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 177259142) is (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-32-cyclopropyl-2-[(4,4-difluorocyclohexyl)methyl]-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N,N,3',3',4,19,22,26,35-nonamethyl-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]-20-cyclopentyl-32-cyclopropyl-2-[(4,4-difluorocyclohexyl)methyl]-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N,N,3',3',4,19,22,26,35-nonamethyl-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]-20-cyclopentyl-32-cyclopropyl-2-[(4,4-difluorocyclohexyl)methyl]-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N,N,3',3',4,19,22,26,35-nonamethyl-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(F)(F)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](C2CCCC2)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]-20-cyclopentyl-32-cyclopropyl-2-[(4,4-difluorocyclohexyl)methyl]-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N,N,3',3',4,19,22,26,35-nonamethyl-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 GXNCAZSAKUKFAO-KQSQVHKXSA-N. The full InChI is InChI=1S/C77H119F7N12O13/c1-14-22-54-65(100)86-63(45(4)15-2)71(106)95(49-27-28-49)42-61(99)91(11)55-25-18-17-21-34-94(70(55)105)58(37-46-30-32-76(80,81)33-31-46)69(104)89(9)41-59(97)85-53(29-26-47-35-51(78)62(52(79)36-47)77(82,83)84)67(102)96-40-50(109-16-3)38-56(96)66(101)87-75(43-74(5,6)44-75)73(108)93(13)64(48-23-19-20-24-48)72(107)92(12)57(68(103)88(7)8)39-60(98)90(54)10/h17-18,45-58,62-64H,14-16,19-44H2,1-13H3,(H,85,97)(H,86,100)(H,87,101)/b18-17-/t45-,47?,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,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-32-cyclopropyl-2-[(4,4-difluorocyclohexyl)methyl]-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N,N,3',3',4,19,22,26,35-nonamethyl-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]-20-cyclopentyl-32-cyclopropyl-2-[(4,4-difluorocyclohexyl)methyl]-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N,N,3',3',4,19,22,26,35-nonamethyl-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 1553.86 g/mol, XLogP of 6.73, 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]-20-cyclopentyl-32-cyclopropyl-2-[(4,4-difluorocyclohexyl)methyl]-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N,N,3',3',4,19,22,26,35-nonamethyl-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 177259142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).