(6S,9S,13R,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-31-(cyclohexylmethyl)-25-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4,10,13,14,19,19,20,29,32-nonamethyl-9,16,22-tris(2-methylpropyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone

C66H105F4N11O11 — CID 171916962

About (6S,9S,13R,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-31-(cyclohexylmethyl)-25-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4,10,13,14,19,19,20,29,32-nonamethyl-9,16,22-tris(2-methylpropyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone

(6S,9S,13R,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-31-(cyclohexylmethyl)-25-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4,10,13,14,19,19,20,29,32-nonamethyl-9,16,22-tris(2-methylpropyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone (PubChem CID 171916962) has the molecular formula C66H105F4N11O11 and a molecular weight of 1304.62 g/mol. Its IUPAC name is (6S,9S,13R,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-31-(cyclohexylmethyl)-25-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4,10,13,14,19,19,20,29,32-nonamethyl-9,16,22-tris(2-methylpropyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone.

Molecular Properties

• Compound Name: (6S,9S,13R,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-31-(cyclohexylmethyl)-25-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4,10,13,14,19,19,20,29,32-nonamethyl-9,16,22-tris(2-methylpropyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone
• PubChem CID: 171916962
• Molecular Formula: C66H105F4N11O11
• Molecular Weight: 1304.62 g/mol
• Exact Mass: 1303.79
• IUPAC Name: (6S,9S,13R,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-31-(cyclohexylmethyl)-25-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4,10,13,14,19,19,20,29,32-nonamethyl-9,16,22-tris(2-methylpropyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-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](CC(C)C)NC(=O)C(C)(C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc2ccc(C(F)(F)F)c(F)c2)NC(=O)CN(C)C(=O)[C@H](CC2CCCCC2)N(C)C(=O)C2CCN2C(=O)CN(C)C1=O
• InChI: InChI=1S/C66H105F4N11O11/c1-18-41(8)56-63(91)76(13)37-55(84)81-29-28-50(81)62(90)79(16)52(35-43-22-20-19-21-23-43)61(89)75(12)36-53(82)71-47(27-25-44-24-26-45(46(67)34-44)66(68,69)70)57(85)72-49(31-39(4)5)60(88)80(17)65(10,11)64(92)73-48(30-38(2)3)59(87)77(14)42(9)33-54(83)78(15)51(32-40(6)7)58(86)74-56/h24,26,34,38-43,47-52,56H,18-23,25,27-33,35-37H2,1-17H3,(H,71,82)(H,72,85)(H,73,92)(H,74,86)/t41-,42+,47-,48-,49-,50?,51-,52-,56-/m0/s1
• InChIKey: FSOAZEKJVGECQQ-CEBCDZFDSA-N
• XLogP: 5.53
• TPSA: 258.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1304.62
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (6S,9S,13R,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-31-(cyclohexylmethyl)-25-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4,10,13,14,19,19,20,29,32-nonamethyl-9,16,22-tris(2-methylpropyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone?

The IUPAC name of (6S,9S,13R,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-31-(cyclohexylmethyl)-25-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4,10,13,14,19,19,20,29,32-nonamethyl-9,16,22-tris(2-methylpropyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone (CID 171916962) is (6S,9S,13R,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-31-(cyclohexylmethyl)-25-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4,10,13,14,19,19,20,29,32-nonamethyl-9,16,22-tris(2-methylpropyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone.

What is the SMILES notation for (6S,9S,13R,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-31-(cyclohexylmethyl)-25-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4,10,13,14,19,19,20,29,32-nonamethyl-9,16,22-tris(2-methylpropyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone?

The canonical SMILES for (6S,9S,13R,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-31-(cyclohexylmethyl)-25-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4,10,13,14,19,19,20,29,32-nonamethyl-9,16,22-tris(2-methylpropyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-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](CC(C)C)NC(=O)C(C)(C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc2ccc(C(F)(F)F)c(F)c2)NC(=O)CN(C)C(=O)[C@H](CC2CCCCC2)N(C)C(=O)C2CCN2C(=O)CN(C)C1=O.

What is the InChIKey of (6S,9S,13R,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-31-(cyclohexylmethyl)-25-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4,10,13,14,19,19,20,29,32-nonamethyl-9,16,22-tris(2-methylpropyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone?

The InChIKey is FSOAZEKJVGECQQ-CEBCDZFDSA-N. The full InChI is InChI=1S/C66H105F4N11O11/c1-18-41(8)56-63(91)76(13)37-55(84)81-29-28-50(81)62(90)79(16)52(35-43-22-20-19-21-23-43)61(89)75(12)36-53(82)71-47(27-25-44-24-26-45(46(67)34-44)66(68,69)70)57(85)72-49(31-39(4)5)60(88)80(17)65(10,11)64(92)73-48(30-38(2)3)59(87)77(14)42(9)33-54(83)78(15)51(32-40(6)7)58(86)74-56/h24,26,34,38-43,47-52,56H,18-23,25,27-33,35-37H2,1-17H3,(H,71,82)(H,72,85)(H,73,92)(H,74,86)/t41-,42+,47-,48-,49-,50?,51-,52-,56-/m0/s1.

What are the key properties of (6S,9S,13R,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-31-(cyclohexylmethyl)-25-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4,10,13,14,19,19,20,29,32-nonamethyl-9,16,22-tris(2-methylpropyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone?

(6S,9S,13R,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-31-(cyclohexylmethyl)-25-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4,10,13,14,19,19,20,29,32-nonamethyl-9,16,22-tris(2-methylpropyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone has a molecular weight of 1304.62 g/mol, XLogP of 5.53, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9S,13R,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-31-(cyclohexylmethyl)-25-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4,10,13,14,19,19,20,29,32-nonamethyl-9,16,22-tris(2-methylpropyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone is sourced from PubChem (CID 171916962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).