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

C78H123F5N12O15 — CID 177257928

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]-12-ethoxy-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,4,16,19,22,26,35-octamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-(propoxymethyl)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-32-cyclopropyl-2-[(4,4-difluorocyclohexyl)methyl]-12-ethoxy-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,4,16,19,22,26,35-octamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-(propoxymethyl)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 177257928) has the molecular formula C78H123F5N12O15 and a molecular weight of 1563.90 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]-12-ethoxy-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,4,16,19,22,26,35-octamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-(propoxymethyl)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-32-cyclopropyl-2-[(4,4-difluorocyclohexyl)methyl]-12-ethoxy-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,4,16,19,22,26,35-octamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-(propoxymethyl)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: 177257928
• Molecular Formula: C78H123F5N12O15
• Molecular Weight: 1563.90 g/mol
• Exact Mass: 1562.92
• 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]-12-ethoxy-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,4,16,19,22,26,35-octamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-(propoxymethyl)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(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](CCC2CCC(C(F)(F)F)C(OC)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)C)CC(=O)N1C
• InChI: InChI=1S/C78H123F5N12O15/c1-14-39-109-47-60-67(99)85-65(48(4)15-2)73(105)94(52-28-29-52)46-64(98)88(8)56-25-18-17-21-38-93(72(56)104)58(40-50-32-36-77(79,80)37-33-50)70(102)87(7)45-62(96)84-55(31-27-49-26-30-54(78(81,82)83)61(41-49)108-13)68(100)95-44-53(110-16-3)42-59(95)71(103)92(12)76(34-22-35-76)75(107)91(11)66(51-23-19-20-24-51)74(106)90(10)57(69(101)86(5)6)43-63(97)89(60)9/h17-18,48-61,65-66H,14-16,19-47H2,1-13H3,(H,84,96)(H,85,99)/b18-17-/t48-,49?,53+,54?,55-,56-,57-,58-,59-,60-,61?,65-,66-/m0/s1
• InChIKey: SNBMRGBKNLUKMD-LBMVSKHYSA-N
• XLogP: 5.79
• TPSA: 288.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1563.90
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-32-cyclopropyl-2-[(4,4-difluorocyclohexyl)methyl]-12-ethoxy-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,4,16,19,22,26,35-octamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-(propoxymethyl)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-32-cyclopropyl-2-[(4,4-difluorocyclohexyl)methyl]-12-ethoxy-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,4,16,19,22,26,35-octamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-(propoxymethyl)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 177257928) 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]-12-ethoxy-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,4,16,19,22,26,35-octamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-(propoxymethyl)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-32-cyclopropyl-2-[(4,4-difluorocyclohexyl)methyl]-12-ethoxy-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,4,16,19,22,26,35-octamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-(propoxymethyl)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-32-cyclopropyl-2-[(4,4-difluorocyclohexyl)methyl]-12-ethoxy-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,4,16,19,22,26,35-octamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-(propoxymethyl)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(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](CCC2CCC(C(F)(F)F)C(OC)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)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]-12-ethoxy-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,4,16,19,22,26,35-octamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-(propoxymethyl)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 SNBMRGBKNLUKMD-LBMVSKHYSA-N. The full InChI is InChI=1S/C78H123F5N12O15/c1-14-39-109-47-60-67(99)85-65(48(4)15-2)73(105)94(52-28-29-52)46-64(98)88(8)56-25-18-17-21-38-93(72(56)104)58(40-50-32-36-77(79,80)37-33-50)70(102)87(7)45-62(96)84-55(31-27-49-26-30-54(78(81,82)83)61(41-49)108-13)68(100)95-44-53(110-16-3)42-59(95)71(103)92(12)76(34-22-35-76)75(107)91(11)66(51-23-19-20-24-51)74(106)90(10)57(69(101)86(5)6)43-63(97)89(60)9/h17-18,48-61,65-66H,14-16,19-47H2,1-13H3,(H,84,96)(H,85,99)/b18-17-/t48-,49?,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-32-cyclopropyl-2-[(4,4-difluorocyclohexyl)methyl]-12-ethoxy-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,4,16,19,22,26,35-octamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-(propoxymethyl)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-32-cyclopropyl-2-[(4,4-difluorocyclohexyl)methyl]-12-ethoxy-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,4,16,19,22,26,35-octamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-(propoxymethyl)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 1563.90 g/mol, XLogP of 5.79, 17 rotatable bonds, 2 hydrogen bond donors, and 15 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]-12-ethoxy-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,4,16,19,22,26,35-octamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-(propoxymethyl)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 177257928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).