(3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-28-cyclopentyl-36,36-difluoro-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone

C67H107ClF5N11O11 — CID 176838870

About (3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-28-cyclopentyl-36,36-difluoro-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone

(3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-28-cyclopentyl-36,36-difluoro-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone (PubChem CID 176838870) has the molecular formula C67H107ClF5N11O11 and a molecular weight of 1373.10 g/mol. Its IUPAC name is (3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-28-cyclopentyl-36,36-difluoro-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone.

Molecular Properties

• Compound Name: (3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-28-cyclopentyl-36,36-difluoro-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone
• PubChem CID: 176838870
• Molecular Formula: C67H107ClF5N11O11
• Molecular Weight: 1373.10 g/mol
• Exact Mass: 1371.78
• IUPAC Name: (3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-28-cyclopentyl-36,36-difluoro-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C)N(C)C(=O)[C@H](C2CCCC2)N(C)C(=O)C2(CCCC2)NC(=O)[C@@H]2CC(F)(F)CN2C(=O)[C@H](CCC2CCC(C(F)(F)F)C(Cl)C2)NC(=O)CN(C)C(=O)[C@H](CC2CCCCC2)N(C)C(=O)CN(C)C(=O)CN(C)C1=O
• InChI: InChI=1S/C67H107ClF5N11O11/c1-13-41(4)56-62(93)79(8)37-54(87)77(6)38-55(88)82(11)50(34-43-21-15-14-16-22-43)61(92)78(7)36-52(85)74-48(28-26-44-25-27-46(47(68)33-44)67(71,72)73)60(91)84-39-66(69,70)35-51(84)59(90)76-65(29-19-20-30-65)64(95)83(12)57(45-23-17-18-24-45)63(94)80(9)42(5)32-53(86)81(10)49(31-40(2)3)58(89)75-56/h40-51,56-57H,13-39H2,1-12H3,(H,74,85)(H,75,89)(H,76,90)/t41-,42+,44?,46?,47?,48-,49-,50-,51-,56-,57-/m0/s1
• InChIKey: QCRTZBLNPUWIGW-AYDKHPPQSA-N
• XLogP: 6.35
• TPSA: 249.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1373.10
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-28-cyclopentyl-36,36-difluoro-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone?

The IUPAC name of (3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-28-cyclopentyl-36,36-difluoro-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone (CID 176838870) is (3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-28-cyclopentyl-36,36-difluoro-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone.

What is the SMILES notation for (3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-28-cyclopentyl-36,36-difluoro-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone?

The canonical SMILES for (3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-28-cyclopentyl-36,36-difluoro-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone is CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C)N(C)C(=O)[C@H](C2CCCC2)N(C)C(=O)C2(CCCC2)NC(=O)[C@@H]2CC(F)(F)CN2C(=O)[C@H](CCC2CCC(C(F)(F)F)C(Cl)C2)NC(=O)CN(C)C(=O)[C@H](CC2CCCCC2)N(C)C(=O)CN(C)C(=O)CN(C)C1=O.

What is the InChIKey of (3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-28-cyclopentyl-36,36-difluoro-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone?

The InChIKey is QCRTZBLNPUWIGW-AYDKHPPQSA-N. The full InChI is InChI=1S/C67H107ClF5N11O11/c1-13-41(4)56-62(93)79(8)37-54(87)77(6)38-55(88)82(11)50(34-43-21-15-14-16-22-43)61(92)78(7)36-52(85)74-48(28-26-44-25-27-46(47(68)33-44)67(71,72)73)60(91)84-39-66(69,70)35-51(84)59(90)76-65(29-19-20-30-65)64(95)83(12)57(45-23-17-18-24-45)63(94)80(9)42(5)32-53(86)81(10)49(31-40(2)3)58(89)75-56/h40-51,56-57H,13-39H2,1-12H3,(H,74,85)(H,75,89)(H,76,90)/t41-,42+,44?,46?,47?,48-,49-,50-,51-,56-,57-/m0/s1.

What are the key properties of (3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-28-cyclopentyl-36,36-difluoro-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone?

(3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-28-cyclopentyl-36,36-difluoro-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone has a molecular weight of 1373.10 g/mol, XLogP of 6.35, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-28-cyclopentyl-36,36-difluoro-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone is sourced from PubChem (CID 176838870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).