(3S,9S,21S,25R,28S,37S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-28-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-39,39-difluoro-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-1,4,7,10,13,16,19,22,26,29,35-undecazabicyclo[35.3.0]tetracontane-2,5,8,11,14,17,20,23,27,30,36-undecone

C66H100F7N11O11 — CID 165065934

About (3S,9S,21S,25R,28S,37S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-28-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-39,39-difluoro-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-1,4,7,10,13,16,19,22,26,29,35-undecazabicyclo[35.3.0]tetracontane-2,5,8,11,14,17,20,23,27,30,36-undecone

(3S,9S,21S,25R,28S,37S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-28-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-39,39-difluoro-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-1,4,7,10,13,16,19,22,26,29,35-undecazabicyclo[35.3.0]tetracontane-2,5,8,11,14,17,20,23,27,30,36-undecone (PubChem CID 165065934) has the molecular formula C66H100F7N11O11 and a molecular weight of 1356.58 g/mol. Its IUPAC name is (3S,9S,21S,25R,28S,37S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-28-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-39,39-difluoro-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-1,4,7,10,13,16,19,22,26,29,35-undecazabicyclo[35.3.0]tetracontane-2,5,8,11,14,17,20,23,27,30,36-undecone.

Molecular Properties

• Compound Name: (3S,9S,21S,25R,28S,37S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-28-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-39,39-difluoro-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-1,4,7,10,13,16,19,22,26,29,35-undecazabicyclo[35.3.0]tetracontane-2,5,8,11,14,17,20,23,27,30,36-undecone
• PubChem CID: 165065934
• Molecular Formula: C66H100F7N11O11
• Molecular Weight: 1356.58 g/mol
• Exact Mass: 1355.75
• IUPAC Name: (3S,9S,21S,25R,28S,37S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-28-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-39,39-difluoro-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-1,4,7,10,13,16,19,22,26,29,35-undecazabicyclo[35.3.0]tetracontane-2,5,8,11,14,17,20,23,27,30,36-undecone
• SMILES: CC[C@H](C)C1NC(=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)CCCCNC(=O)[C@@H]2CC(F)(F)CN2C(=O)[C@H](CCc2cc(F)c(C(F)(F)F)c(F)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/C66H100F7N11O11/c1-13-40(4)57-63(94)79(8)36-54(88)77(6)37-55(89)82(11)49(33-42-21-15-14-16-22-42)62(93)78(7)35-51(85)75-47(27-26-43-31-45(67)56(46(68)32-43)66(71,72)73)61(92)84-38-65(69,70)34-50(84)59(90)74-28-20-19-25-52(86)83(12)58(44-23-17-18-24-44)64(95)80(9)41(5)30-53(87)81(10)48(29-39(2)3)60(91)76-57/h31-32,39-42,44,47-50,57-58H,13-30,33-38H2,1-12H3,(H,74,90)(H,75,85)(H,76,91)/t40-,41+,47-,48-,49-,50-,57?,58-/m0/s1
• InChIKey: RYRATNPMKOHKLQ-ZAJJZIDTSA-N
• XLogP: 5.77
• 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	1356.58
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3S,9S,21S,25R,28S,37S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-28-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-39,39-difluoro-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-1,4,7,10,13,16,19,22,26,29,35-undecazabicyclo[35.3.0]tetracontane-2,5,8,11,14,17,20,23,27,30,36-undecone?

The IUPAC name of (3S,9S,21S,25R,28S,37S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-28-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-39,39-difluoro-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-1,4,7,10,13,16,19,22,26,29,35-undecazabicyclo[35.3.0]tetracontane-2,5,8,11,14,17,20,23,27,30,36-undecone (CID 165065934) is (3S,9S,21S,25R,28S,37S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-28-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-39,39-difluoro-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-1,4,7,10,13,16,19,22,26,29,35-undecazabicyclo[35.3.0]tetracontane-2,5,8,11,14,17,20,23,27,30,36-undecone.

What is the SMILES notation for (3S,9S,21S,25R,28S,37S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-28-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-39,39-difluoro-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-1,4,7,10,13,16,19,22,26,29,35-undecazabicyclo[35.3.0]tetracontane-2,5,8,11,14,17,20,23,27,30,36-undecone?

The canonical SMILES for (3S,9S,21S,25R,28S,37S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-28-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-39,39-difluoro-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-1,4,7,10,13,16,19,22,26,29,35-undecazabicyclo[35.3.0]tetracontane-2,5,8,11,14,17,20,23,27,30,36-undecone is CC[C@H](C)C1NC(=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)CCCCNC(=O)[C@@H]2CC(F)(F)CN2C(=O)[C@H](CCc2cc(F)c(C(F)(F)F)c(F)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,21S,25R,28S,37S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-28-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-39,39-difluoro-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-1,4,7,10,13,16,19,22,26,29,35-undecazabicyclo[35.3.0]tetracontane-2,5,8,11,14,17,20,23,27,30,36-undecone?

The InChIKey is RYRATNPMKOHKLQ-ZAJJZIDTSA-N. The full InChI is InChI=1S/C66H100F7N11O11/c1-13-40(4)57-63(94)79(8)36-54(88)77(6)37-55(89)82(11)49(33-42-21-15-14-16-22-42)62(93)78(7)35-51(85)75-47(27-26-43-31-45(67)56(46(68)32-43)66(71,72)73)61(92)84-38-65(69,70)34-50(84)59(90)74-28-20-19-25-52(86)83(12)58(44-23-17-18-24-44)64(95)80(9)41(5)30-53(87)81(10)48(29-39(2)3)60(91)76-57/h31-32,39-42,44,47-50,57-58H,13-30,33-38H2,1-12H3,(H,74,90)(H,75,85)(H,76,91)/t40-,41+,47-,48-,49-,50-,57?,58-/m0/s1.

What are the key properties of (3S,9S,21S,25R,28S,37S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-28-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-39,39-difluoro-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-1,4,7,10,13,16,19,22,26,29,35-undecazabicyclo[35.3.0]tetracontane-2,5,8,11,14,17,20,23,27,30,36-undecone?

(3S,9S,21S,25R,28S,37S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-28-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-39,39-difluoro-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-1,4,7,10,13,16,19,22,26,29,35-undecazabicyclo[35.3.0]tetracontane-2,5,8,11,14,17,20,23,27,30,36-undecone has a molecular weight of 1356.58 g/mol, XLogP of 5.77, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,21S,25R,28S,37S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-28-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-39,39-difluoro-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-1,4,7,10,13,16,19,22,26,29,35-undecazabicyclo[35.3.0]tetracontane-2,5,8,11,14,17,20,23,27,30,36-undecone is sourced from PubChem (CID 165065934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).