(2S,8S,13S,14S,20S,23S,27S,30S,36R,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-(cyclopentylmethyl)-13-(2,2-difluoroethoxy)-8-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-N,N,4,19,22,26,32,35-octamethyl-2-[(4-methylphenyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxospiro[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

C77H107F7N12O13 — CID 176832278

About (2S,8S,13S,14S,20S,23S,27S,30S,36R,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-(cyclopentylmethyl)-13-(2,2-difluoroethoxy)-8-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-N,N,4,19,22,26,32,35-octamethyl-2-[(4-methylphenyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxospiro[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,13S,14S,20S,23S,27S,30S,36R,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-(cyclopentylmethyl)-13-(2,2-difluoroethoxy)-8-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-N,N,4,19,22,26,32,35-octamethyl-2-[(4-methylphenyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxospiro[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 176832278) has the molecular formula C77H107F7N12O13 and a molecular weight of 1541.76 g/mol. Its IUPAC name is (2S,8S,13S,14S,20S,23S,27S,30S,36R,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-(cyclopentylmethyl)-13-(2,2-difluoroethoxy)-8-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-N,N,4,19,22,26,32,35-octamethyl-2-[(4-methylphenyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxospiro[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,13S,14S,20S,23S,27S,30S,36R,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-(cyclopentylmethyl)-13-(2,2-difluoroethoxy)-8-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-N,N,4,19,22,26,32,35-octamethyl-2-[(4-methylphenyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxospiro[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: 176832278
• Molecular Formula: C77H107F7N12O13
• Molecular Weight: 1541.76 g/mol
• Exact Mass: 1540.80
• IUPAC Name: (2S,8S,13S,14S,20S,23S,27S,30S,36R,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-(cyclopentylmethyl)-13-(2,2-difluoroethoxy)-8-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-N,N,4,19,22,26,32,35-octamethyl-2-[(4-methylphenyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxospiro[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: CC[C@H](C)[C@@H]1NC(=O)[C@H](CC2CCCC2)N(C)C(=O)C[C@@H](C(=O)N(C)C)N(C)C(=O)[C@H](C2CCCC2)N(C)C(=O)C2(CCC2)NC(=O)[C@@H]2[C@@H](OCC(F)F)CCN2C(=O)[C@H](CCc2cc(F)c(C(F)(F)F)c(F)c2)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(C)cc2)N2CC/C=C\C[C@H](C2=O)N(C)C(=O)CN(C)C1=O
• InChI: InChI=1S/C77H107F7N12O13/c1-12-46(3)64-73(106)90(7)43-62(99)91(8)54-25-14-13-19-35-95(72(54)105)57(40-48-28-26-45(2)27-29-48)71(104)89(6)42-60(97)85-53(31-30-49-37-51(78)63(52(79)38-49)77(82,83)84)69(102)96-36-32-58(109-44-59(80)81)66(96)68(101)87-76(33-20-34-76)75(108)94(11)65(50-23-17-18-24-50)74(107)93(10)56(70(103)88(4)5)41-61(98)92(9)55(67(100)86-64)39-47-21-15-16-22-47/h13-14,26-29,37-38,46-47,50,53-59,64-66H,12,15-25,30-36,39-44H2,1-11H3,(H,85,97)(H,86,100)(H,87,101)/b14-13-/t46-,53-,54+,55-,56-,57-,58-,64-,65-,66-/m0/s1
• InChIKey: RIYIPUHGHIPDFH-BYNAXXKBSA-N
• XLogP: 5.81
• 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	1541.76
LogP ≤ 5	5.81
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,13S,14S,20S,23S,27S,30S,36R,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-(cyclopentylmethyl)-13-(2,2-difluoroethoxy)-8-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-N,N,4,19,22,26,32,35-octamethyl-2-[(4-methylphenyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxospiro[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,13S,14S,20S,23S,27S,30S,36R,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-(cyclopentylmethyl)-13-(2,2-difluoroethoxy)-8-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-N,N,4,19,22,26,32,35-octamethyl-2-[(4-methylphenyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxospiro[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 176832278) is (2S,8S,13S,14S,20S,23S,27S,30S,36R,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-(cyclopentylmethyl)-13-(2,2-difluoroethoxy)-8-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-N,N,4,19,22,26,32,35-octamethyl-2-[(4-methylphenyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxospiro[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,13S,14S,20S,23S,27S,30S,36R,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-(cyclopentylmethyl)-13-(2,2-difluoroethoxy)-8-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-N,N,4,19,22,26,32,35-octamethyl-2-[(4-methylphenyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxospiro[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,13S,14S,20S,23S,27S,30S,36R,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-(cyclopentylmethyl)-13-(2,2-difluoroethoxy)-8-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-N,N,4,19,22,26,32,35-octamethyl-2-[(4-methylphenyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxospiro[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 CC[C@H](C)[C@@H]1NC(=O)[C@H](CC2CCCC2)N(C)C(=O)C[C@@H](C(=O)N(C)C)N(C)C(=O)[C@H](C2CCCC2)N(C)C(=O)C2(CCC2)NC(=O)[C@@H]2[C@@H](OCC(F)F)CCN2C(=O)[C@H](CCc2cc(F)c(C(F)(F)F)c(F)c2)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(C)cc2)N2CC/C=C\C[C@H](C2=O)N(C)C(=O)CN(C)C1=O.

What is the InChIKey of (2S,8S,13S,14S,20S,23S,27S,30S,36R,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-(cyclopentylmethyl)-13-(2,2-difluoroethoxy)-8-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-N,N,4,19,22,26,32,35-octamethyl-2-[(4-methylphenyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxospiro[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 RIYIPUHGHIPDFH-BYNAXXKBSA-N. The full InChI is InChI=1S/C77H107F7N12O13/c1-12-46(3)64-73(106)90(7)43-62(99)91(8)54-25-14-13-19-35-95(72(54)105)57(40-48-28-26-45(2)27-29-48)71(104)89(6)42-60(97)85-53(31-30-49-37-51(78)63(52(79)38-49)77(82,83)84)69(102)96-36-32-58(109-44-59(80)81)66(96)68(101)87-76(33-20-34-76)75(108)94(11)65(50-23-17-18-24-50)74(107)93(10)56(70(103)88(4)5)41-61(98)92(9)55(67(100)86-64)39-47-21-15-16-22-47/h13-14,26-29,37-38,46-47,50,53-59,64-66H,12,15-25,30-36,39-44H2,1-11H3,(H,85,97)(H,86,100)(H,87,101)/b14-13-/t46-,53-,54+,55-,56-,57-,58-,64-,65-,66-/m0/s1.

What are the key properties of (2S,8S,13S,14S,20S,23S,27S,30S,36R,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-(cyclopentylmethyl)-13-(2,2-difluoroethoxy)-8-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-N,N,4,19,22,26,32,35-octamethyl-2-[(4-methylphenyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxospiro[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,13S,14S,20S,23S,27S,30S,36R,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-(cyclopentylmethyl)-13-(2,2-difluoroethoxy)-8-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-N,N,4,19,22,26,32,35-octamethyl-2-[(4-methylphenyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxospiro[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 1541.76 g/mol, XLogP of 5.81, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,8S,13S,14S,20S,23S,27S,30S,36R,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-(cyclopentylmethyl)-13-(2,2-difluoroethoxy)-8-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-N,N,4,19,22,26,32,35-octamethyl-2-[(4-methylphenyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxospiro[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 176832278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).