(2S,8S,12R,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-20-cyclopentyl-12-ethoxy-2-[(4-fluorocyclohexyl)methyl]-N,N,4,19,22,26,32,35-octamethyl-27-(2-methylpropyl)-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]dotetracontane-17,1'-cyclobutane]-23-carboxamide

C74H119ClF4N12O13 — CID 177257608

About (2S,8S,12R,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-20-cyclopentyl-12-ethoxy-2-[(4-fluorocyclohexyl)methyl]-N,N,4,19,22,26,32,35-octamethyl-27-(2-methylpropyl)-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]dotetracontane-17,1'-cyclobutane]-23-carboxamide

(2S,8S,12R,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-20-cyclopentyl-12-ethoxy-2-[(4-fluorocyclohexyl)methyl]-N,N,4,19,22,26,32,35-octamethyl-27-(2-methylpropyl)-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]dotetracontane-17,1'-cyclobutane]-23-carboxamide (PubChem CID 177257608) has the molecular formula C74H119ClF4N12O13 and a molecular weight of 1496.28 g/mol. Its IUPAC name is (2S,8S,12R,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-20-cyclopentyl-12-ethoxy-2-[(4-fluorocyclohexyl)methyl]-N,N,4,19,22,26,32,35-octamethyl-27-(2-methylpropyl)-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]dotetracontane-17,1'-cyclobutane]-23-carboxamide.

Molecular Properties

• Compound Name: (2S,8S,12R,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-20-cyclopentyl-12-ethoxy-2-[(4-fluorocyclohexyl)methyl]-N,N,4,19,22,26,32,35-octamethyl-27-(2-methylpropyl)-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]dotetracontane-17,1'-cyclobutane]-23-carboxamide
• PubChem CID: 177257608
• Molecular Formula: C74H119ClF4N12O13
• Molecular Weight: 1496.28 g/mol
• Exact Mass: 1494.86
• IUPAC Name: (2S,8S,12R,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-20-cyclopentyl-12-ethoxy-2-[(4-fluorocyclohexyl)methyl]-N,N,4,19,22,26,32,35-octamethyl-27-(2-methylpropyl)-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]dotetracontane-17,1'-cyclobutane]-23-carboxamide
• SMILES: CCO[C@@H]1C[C@H]2C(=O)NC3(CCC3)C(=O)N(C)[C@@H](C3CCCC3)C(=O)N(C)[C@H](C(=O)N(C)C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)CC(=O)N(C)[C@H]3CCCCCN(C3=O)[C@@H](CC3CCC(F)CC3)C(=O)N(C)CC(=O)N[C@@H](CCC3CCC(C(F)(F)F)C(Cl)C3)C(=O)N2C1
• InChI: InChI=1S/C74H119ClF4N12O13/c1-14-45(5)62-70(101)85(9)43-61(94)86(10)54-24-17-16-20-35-90(69(54)100)58(38-47-25-29-49(76)30-26-47)68(99)84(8)42-59(92)80-53(32-28-46-27-31-51(52(75)37-46)74(77,78)79)66(97)91-41-50(104-15-2)39-56(91)65(96)82-73(33-21-34-73)72(103)89(13)63(48-22-18-19-23-48)71(102)88(12)57(67(98)83(6)7)40-60(93)87(11)55(36-44(3)4)64(95)81-62/h44-58,62-63H,14-43H2,1-13H3,(H,80,92)(H,81,95)(H,82,96)/t45-,46?,47?,49?,50+,51?,52?,53-,54-,55-,56-,57-,58-,62-,63-/m0/s1
• InChIKey: QCHMHBBDCVWNMJ-OLYHEOHBSA-N
• XLogP: 6.06
• TPSA: 279.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1496.28
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,8S,12R,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-20-cyclopentyl-12-ethoxy-2-[(4-fluorocyclohexyl)methyl]-N,N,4,19,22,26,32,35-octamethyl-27-(2-methylpropyl)-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]dotetracontane-17,1'-cyclobutane]-23-carboxamide?

The IUPAC name of (2S,8S,12R,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-20-cyclopentyl-12-ethoxy-2-[(4-fluorocyclohexyl)methyl]-N,N,4,19,22,26,32,35-octamethyl-27-(2-methylpropyl)-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]dotetracontane-17,1'-cyclobutane]-23-carboxamide (CID 177257608) is (2S,8S,12R,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-20-cyclopentyl-12-ethoxy-2-[(4-fluorocyclohexyl)methyl]-N,N,4,19,22,26,32,35-octamethyl-27-(2-methylpropyl)-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]dotetracontane-17,1'-cyclobutane]-23-carboxamide.

What is the SMILES notation for (2S,8S,12R,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-20-cyclopentyl-12-ethoxy-2-[(4-fluorocyclohexyl)methyl]-N,N,4,19,22,26,32,35-octamethyl-27-(2-methylpropyl)-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]dotetracontane-17,1'-cyclobutane]-23-carboxamide?

The canonical SMILES for (2S,8S,12R,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-20-cyclopentyl-12-ethoxy-2-[(4-fluorocyclohexyl)methyl]-N,N,4,19,22,26,32,35-octamethyl-27-(2-methylpropyl)-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]dotetracontane-17,1'-cyclobutane]-23-carboxamide is CCO[C@@H]1C[C@H]2C(=O)NC3(CCC3)C(=O)N(C)[C@@H](C3CCCC3)C(=O)N(C)[C@H](C(=O)N(C)C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)CC(=O)N(C)[C@H]3CCCCCN(C3=O)[C@@H](CC3CCC(F)CC3)C(=O)N(C)CC(=O)N[C@@H](CCC3CCC(C(F)(F)F)C(Cl)C3)C(=O)N2C1.

What is the InChIKey of (2S,8S,12R,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-20-cyclopentyl-12-ethoxy-2-[(4-fluorocyclohexyl)methyl]-N,N,4,19,22,26,32,35-octamethyl-27-(2-methylpropyl)-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]dotetracontane-17,1'-cyclobutane]-23-carboxamide?

The InChIKey is QCHMHBBDCVWNMJ-OLYHEOHBSA-N. The full InChI is InChI=1S/C74H119ClF4N12O13/c1-14-45(5)62-70(101)85(9)43-61(94)86(10)54-24-17-16-20-35-90(69(54)100)58(38-47-25-29-49(76)30-26-47)68(99)84(8)42-59(92)80-53(32-28-46-27-31-51(52(75)37-46)74(77,78)79)66(97)91-41-50(104-15-2)39-56(91)65(96)82-73(33-21-34-73)72(103)89(13)63(48-22-18-19-23-48)71(102)88(12)57(67(98)83(6)7)40-60(93)87(11)55(36-44(3)4)64(95)81-62/h44-58,62-63H,14-43H2,1-13H3,(H,80,92)(H,81,95)(H,82,96)/t45-,46?,47?,49?,50+,51?,52?,53-,54-,55-,56-,57-,58-,62-,63-/m0/s1.

What are the key properties of (2S,8S,12R,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-20-cyclopentyl-12-ethoxy-2-[(4-fluorocyclohexyl)methyl]-N,N,4,19,22,26,32,35-octamethyl-27-(2-methylpropyl)-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]dotetracontane-17,1'-cyclobutane]-23-carboxamide?

(2S,8S,12R,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-20-cyclopentyl-12-ethoxy-2-[(4-fluorocyclohexyl)methyl]-N,N,4,19,22,26,32,35-octamethyl-27-(2-methylpropyl)-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]dotetracontane-17,1'-cyclobutane]-23-carboxamide has a molecular weight of 1496.28 g/mol, XLogP of 6.06, 13 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)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-20-cyclopentyl-12-ethoxy-2-[(4-fluorocyclohexyl)methyl]-N,N,4,19,22,26,32,35-octamethyl-27-(2-methylpropyl)-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]dotetracontane-17,1'-cyclobutane]-23-carboxamide is sourced from PubChem (CID 177257608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).