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

C70H107F7N12O12 — CID 177258296

About (2S,8S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-2-[(4,4-difluorocyclohexyl)methyl]-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-27-ethyl-N,N,4,19,22,26,32,35-octamethyl-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,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-2-[(4,4-difluorocyclohexyl)methyl]-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-27-ethyl-N,N,4,19,22,26,32,35-octamethyl-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 177258296) has the molecular formula C70H107F7N12O12 and a molecular weight of 1441.68 g/mol. Its IUPAC name is (2S,8S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-2-[(4,4-difluorocyclohexyl)methyl]-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-27-ethyl-N,N,4,19,22,26,32,35-octamethyl-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,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-2-[(4,4-difluorocyclohexyl)methyl]-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-27-ethyl-N,N,4,19,22,26,32,35-octamethyl-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: 177258296
• Molecular Formula: C70H107F7N12O12
• Molecular Weight: 1441.68 g/mol
• Exact Mass: 1440.80
• IUPAC Name: (2S,8S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-2-[(4,4-difluorocyclohexyl)methyl]-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-27-ethyl-N,N,4,19,22,26,32,35-octamethyl-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](CC)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]2CCCN2C(=O)[C@H](CCC2CC(F)C(C(F)(F)F)C(F)C2)NC(=O)CN(C)C(=O)[C@H](CC2CCC(F)(F)CC2)N2CC/C=C\C[C@@H](C2=O)N(C)C(=O)CN(C)C1=O
• InChI: InChI=1S/C70H107F7N12O12/c1-12-41(3)57-65(99)83(7)40-55(92)85(9)50-23-15-14-18-33-89(64(50)98)52(37-42-27-31-69(73,74)32-28-42)63(97)82(6)39-53(90)78-47(26-25-43-35-45(71)56(46(72)36-43)70(75,76)77)61(95)88-34-19-24-49(88)60(94)80-68(29-20-30-68)67(101)87(11)58(44-21-16-17-22-44)66(100)86(10)51(62(96)81(4)5)38-54(91)84(8)48(13-2)59(93)79-57/h14-15,41-52,56-58H,12-13,16-40H2,1-11H3,(H,78,90)(H,79,93)(H,80,94)/b15-14-/t41-,43?,45?,46?,47-,48-,49-,50-,51-,52-,56?,57-,58-/m0/s1
• InChIKey: WGSCVYZQIZTTPZ-HRDZBHBHSA-N
• XLogP: 5.16
• TPSA: 270.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1441.68
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,8S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-2-[(4,4-difluorocyclohexyl)methyl]-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-27-ethyl-N,N,4,19,22,26,32,35-octamethyl-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,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-2-[(4,4-difluorocyclohexyl)methyl]-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-27-ethyl-N,N,4,19,22,26,32,35-octamethyl-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 177258296) is (2S,8S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-2-[(4,4-difluorocyclohexyl)methyl]-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-27-ethyl-N,N,4,19,22,26,32,35-octamethyl-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,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-2-[(4,4-difluorocyclohexyl)methyl]-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-27-ethyl-N,N,4,19,22,26,32,35-octamethyl-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,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-2-[(4,4-difluorocyclohexyl)methyl]-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-27-ethyl-N,N,4,19,22,26,32,35-octamethyl-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](CC)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]2CCCN2C(=O)[C@H](CCC2CC(F)C(C(F)(F)F)C(F)C2)NC(=O)CN(C)C(=O)[C@H](CC2CCC(F)(F)CC2)N2CC/C=C\C[C@@H](C2=O)N(C)C(=O)CN(C)C1=O.

What is the InChIKey of (2S,8S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-2-[(4,4-difluorocyclohexyl)methyl]-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-27-ethyl-N,N,4,19,22,26,32,35-octamethyl-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 WGSCVYZQIZTTPZ-HRDZBHBHSA-N. The full InChI is InChI=1S/C70H107F7N12O12/c1-12-41(3)57-65(99)83(7)40-55(92)85(9)50-23-15-14-18-33-89(64(50)98)52(37-42-27-31-69(73,74)32-28-42)63(97)82(6)39-53(90)78-47(26-25-43-35-45(71)56(46(72)36-43)70(75,76)77)61(95)88-34-19-24-49(88)60(94)80-68(29-20-30-68)67(101)87(11)58(44-21-16-17-22-44)66(100)86(10)51(62(96)81(4)5)38-54(91)84(8)48(13-2)59(93)79-57/h14-15,41-52,56-58H,12-13,16-40H2,1-11H3,(H,78,90)(H,79,93)(H,80,94)/b15-14-/t41-,43?,45?,46?,47-,48-,49-,50-,51-,52-,56?,57-,58-/m0/s1.

What are the key properties of (2S,8S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-2-[(4,4-difluorocyclohexyl)methyl]-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-27-ethyl-N,N,4,19,22,26,32,35-octamethyl-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,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-2-[(4,4-difluorocyclohexyl)methyl]-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-27-ethyl-N,N,4,19,22,26,32,35-octamethyl-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 1441.68 g/mol, XLogP of 5.16, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,8S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-2-[(4,4-difluorocyclohexyl)methyl]-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-27-ethyl-N,N,4,19,22,26,32,35-octamethyl-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 177258296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).