(3S,9S,18S,21S,25R,28S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,26,29-octamethyl-9-[(2-methylphenyl)methyl]-21-(2-methylpropyl)-28-propan-2-ylspiro[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

C66H97ClF3N11O11 — CID 171917904

About (3S,9S,18S,21S,25R,28S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,26,29-octamethyl-9-[(2-methylphenyl)methyl]-21-(2-methylpropyl)-28-propan-2-ylspiro[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)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,26,29-octamethyl-9-[(2-methylphenyl)methyl]-21-(2-methylpropyl)-28-propan-2-ylspiro[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 171917904) has the molecular formula C66H97ClF3N11O11 and a molecular weight of 1313.01 g/mol. Its IUPAC name is (3S,9S,18S,21S,25R,28S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,26,29-octamethyl-9-[(2-methylphenyl)methyl]-21-(2-methylpropyl)-28-propan-2-ylspiro[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)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,26,29-octamethyl-9-[(2-methylphenyl)methyl]-21-(2-methylpropyl)-28-propan-2-ylspiro[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: 171917904
• Molecular Formula: C66H97ClF3N11O11
• Molecular Weight: 1313.01 g/mol
• Exact Mass: 1311.70
• IUPAC Name: (3S,9S,18S,21S,25R,28S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,26,29-octamethyl-9-[(2-methylphenyl)methyl]-21-(2-methylpropyl)-28-propan-2-ylspiro[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](C(C)C)N(C)C(=O)C2(CCCC2)NC(=O)C2CCCN2C(=O)[C@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)CN(C)C(=O)[C@H](Cc2ccccc2C)N(C)C(=O)CN(C)C(=O)CN(C)C1=O
• InChI: InChI=1S/C66H97ClF3N11O11/c1-16-41(6)56-62(90)76(11)37-54(84)74(9)38-55(85)79(14)51(35-45-23-18-17-22-42(45)7)61(89)75(10)36-52(82)71-48(28-26-44-25-27-46(47(67)34-44)66(68,69)70)60(88)81-31-21-24-49(81)59(87)73-65(29-19-20-30-65)64(92)80(15)57(40(4)5)63(91)77(12)43(8)33-53(83)78(13)50(32-39(2)3)58(86)72-56/h17-18,22-23,25,27,34,39-41,43,48-51,56-57H,16,19-21,24,26,28-33,35-38H2,1-15H3,(H,71,82)(H,72,86)(H,73,87)/t41-,43+,48-,49?,50-,51-,56-,57-/m0/s1
• InChIKey: BDGKVEHQMRBBSZ-QPOPPDSFSA-N
• XLogP: 5.09
• TPSA: 249.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1313.01
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3S,9S,18S,21S,25R,28S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,26,29-octamethyl-9-[(2-methylphenyl)methyl]-21-(2-methylpropyl)-28-propan-2-ylspiro[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)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,26,29-octamethyl-9-[(2-methylphenyl)methyl]-21-(2-methylpropyl)-28-propan-2-ylspiro[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 171917904) is (3S,9S,18S,21S,25R,28S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,26,29-octamethyl-9-[(2-methylphenyl)methyl]-21-(2-methylpropyl)-28-propan-2-ylspiro[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)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,26,29-octamethyl-9-[(2-methylphenyl)methyl]-21-(2-methylpropyl)-28-propan-2-ylspiro[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)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,26,29-octamethyl-9-[(2-methylphenyl)methyl]-21-(2-methylpropyl)-28-propan-2-ylspiro[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](C(C)C)N(C)C(=O)C2(CCCC2)NC(=O)C2CCCN2C(=O)[C@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)CN(C)C(=O)[C@H](Cc2ccccc2C)N(C)C(=O)CN(C)C(=O)CN(C)C1=O.

What is the InChIKey of (3S,9S,18S,21S,25R,28S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,26,29-octamethyl-9-[(2-methylphenyl)methyl]-21-(2-methylpropyl)-28-propan-2-ylspiro[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 BDGKVEHQMRBBSZ-QPOPPDSFSA-N. The full InChI is InChI=1S/C66H97ClF3N11O11/c1-16-41(6)56-62(90)76(11)37-54(84)74(9)38-55(85)79(14)51(35-45-23-18-17-22-42(45)7)61(89)75(10)36-52(82)71-48(28-26-44-25-27-46(47(67)34-44)66(68,69)70)60(88)81-31-21-24-49(81)59(87)73-65(29-19-20-30-65)64(92)80(15)57(40(4)5)63(91)77(12)43(8)33-53(83)78(13)50(32-39(2)3)58(86)72-56/h17-18,22-23,25,27,34,39-41,43,48-51,56-57H,16,19-21,24,26,28-33,35-38H2,1-15H3,(H,71,82)(H,72,86)(H,73,87)/t41-,43+,48-,49?,50-,51-,56-,57-/m0/s1.

What are the key properties of (3S,9S,18S,21S,25R,28S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,26,29-octamethyl-9-[(2-methylphenyl)methyl]-21-(2-methylpropyl)-28-propan-2-ylspiro[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)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,26,29-octamethyl-9-[(2-methylphenyl)methyl]-21-(2-methylpropyl)-28-propan-2-ylspiro[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 1313.01 g/mol, XLogP of 5.09, 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)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,26,29-octamethyl-9-[(2-methylphenyl)methyl]-21-(2-methylpropyl)-28-propan-2-ylspiro[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 171917904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).