(2S,8S,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-20-cyclopentyl-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'-cyclopentane]-23-carboxamide

C73H117ClF4N12O12 — CID 177257568

About (2S,8S,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-20-cyclopentyl-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'-cyclopentane]-23-carboxamide

(2S,8S,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-20-cyclopentyl-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'-cyclopentane]-23-carboxamide (PubChem CID 177257568) has the molecular formula C73H117ClF4N12O12 and a molecular weight of 1466.26 g/mol. Its IUPAC name is (2S,8S,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-20-cyclopentyl-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'-cyclopentane]-23-carboxamide.

Molecular Properties

• Compound Name: (2S,8S,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-20-cyclopentyl-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'-cyclopentane]-23-carboxamide
• PubChem CID: 177257568
• Molecular Formula: C73H117ClF4N12O12
• Molecular Weight: 1466.26 g/mol
• Exact Mass: 1464.85
• IUPAC Name: (2S,8S,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-20-cyclopentyl-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'-cyclopentane]-23-carboxamide
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N(C)C)N(C)C(=O)[C@H](C2CCCC2)N(C)C(=O)C2(CCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC2CCC(C(F)(F)F)C(Cl)C2)NC(=O)CN(C)C(=O)[C@H](CC2CCC(F)CC2)N2CCCCC[C@@H](C2=O)N(C)C(=O)CN(C)C1=O
• InChI: InChI=1S/C73H117ClF4N12O12/c1-13-45(4)61-69(100)84(8)43-60(93)85(9)54-24-15-14-20-36-90(68(54)99)57(40-47-26-30-49(75)31-27-47)67(98)83(7)42-58(91)79-52(33-29-46-28-32-50(51(74)39-46)73(76,77)78)65(96)89-37-21-25-53(89)64(95)81-72(34-18-19-35-72)71(102)88(12)62(48-22-16-17-23-48)70(101)87(11)56(66(97)82(5)6)41-59(92)86(10)55(38-44(2)3)63(94)80-61/h44-57,61-62H,13-43H2,1-12H3,(H,79,91)(H,80,94)(H,81,95)/t45-,46?,47?,49?,50?,51?,52-,53-,54-,55-,56-,57-,61-,62-/m0/s1
• InChIKey: MPIQLZCTBXCFTD-WTLKPTJVSA-N
• XLogP: 6.43
• TPSA: 270.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1466.26
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,8S,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-20-cyclopentyl-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'-cyclopentane]-23-carboxamide?

The IUPAC name of (2S,8S,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-20-cyclopentyl-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'-cyclopentane]-23-carboxamide (CID 177257568) is (2S,8S,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-20-cyclopentyl-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'-cyclopentane]-23-carboxamide.

What is the SMILES notation for (2S,8S,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-20-cyclopentyl-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'-cyclopentane]-23-carboxamide?

The canonical SMILES for (2S,8S,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-20-cyclopentyl-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'-cyclopentane]-23-carboxamide is CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N(C)C)N(C)C(=O)[C@H](C2CCCC2)N(C)C(=O)C2(CCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC2CCC(C(F)(F)F)C(Cl)C2)NC(=O)CN(C)C(=O)[C@H](CC2CCC(F)CC2)N2CCCCC[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)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-20-cyclopentyl-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'-cyclopentane]-23-carboxamide?

The InChIKey is MPIQLZCTBXCFTD-WTLKPTJVSA-N. The full InChI is InChI=1S/C73H117ClF4N12O12/c1-13-45(4)61-69(100)84(8)43-60(93)85(9)54-24-15-14-20-36-90(68(54)99)57(40-47-26-30-49(75)31-27-47)67(98)83(7)42-58(91)79-52(33-29-46-28-32-50(51(74)39-46)73(76,77)78)65(96)89-37-21-25-53(89)64(95)81-72(34-18-19-35-72)71(102)88(12)62(48-22-16-17-23-48)70(101)87(11)56(66(97)82(5)6)41-59(92)86(10)55(38-44(2)3)63(94)80-61/h44-57,61-62H,13-43H2,1-12H3,(H,79,91)(H,80,94)(H,81,95)/t45-,46?,47?,49?,50?,51?,52-,53-,54-,55-,56-,57-,61-,62-/m0/s1.

What are the key properties of (2S,8S,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-20-cyclopentyl-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'-cyclopentane]-23-carboxamide?

(2S,8S,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-20-cyclopentyl-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'-cyclopentane]-23-carboxamide has a molecular weight of 1466.26 g/mol, XLogP of 6.43, 11 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)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-20-cyclopentyl-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'-cyclopentane]-23-carboxamide is sourced from PubChem (CID 177257568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).