(8S,11S,17S,26S,29S,33R,36S)-26-[(2S)-butan-2-yl]-17-(cyclohexylmethyl)-11-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-6,15,18,21,24,30,33,34-octamethyl-8,29,36-tris(2-methylpropyl)-6,9,12,15,18,21,24,27,30,34,37-undecazaspiro[4.33]octatriacontane-7,10,13,16,19,22,25,28,31,35,38-undecone

C67H113F4N11O11 — CID 176839916

About (8S,11S,17S,26S,29S,33R,36S)-26-[(2S)-butan-2-yl]-17-(cyclohexylmethyl)-11-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-6,15,18,21,24,30,33,34-octamethyl-8,29,36-tris(2-methylpropyl)-6,9,12,15,18,21,24,27,30,34,37-undecazaspiro[4.33]octatriacontane-7,10,13,16,19,22,25,28,31,35,38-undecone

(8S,11S,17S,26S,29S,33R,36S)-26-[(2S)-butan-2-yl]-17-(cyclohexylmethyl)-11-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-6,15,18,21,24,30,33,34-octamethyl-8,29,36-tris(2-methylpropyl)-6,9,12,15,18,21,24,27,30,34,37-undecazaspiro[4.33]octatriacontane-7,10,13,16,19,22,25,28,31,35,38-undecone (PubChem CID 176839916) has the molecular formula C67H113F4N11O11 and a molecular weight of 1324.70 g/mol. Its IUPAC name is (8S,11S,17S,26S,29S,33R,36S)-26-[(2S)-butan-2-yl]-17-(cyclohexylmethyl)-11-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-6,15,18,21,24,30,33,34-octamethyl-8,29,36-tris(2-methylpropyl)-6,9,12,15,18,21,24,27,30,34,37-undecazaspiro[4.33]octatriacontane-7,10,13,16,19,22,25,28,31,35,38-undecone.

Molecular Properties

• Compound Name: (8S,11S,17S,26S,29S,33R,36S)-26-[(2S)-butan-2-yl]-17-(cyclohexylmethyl)-11-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-6,15,18,21,24,30,33,34-octamethyl-8,29,36-tris(2-methylpropyl)-6,9,12,15,18,21,24,27,30,34,37-undecazaspiro[4.33]octatriacontane-7,10,13,16,19,22,25,28,31,35,38-undecone
• PubChem CID: 176839916
• Molecular Formula: C67H113F4N11O11
• Molecular Weight: 1324.70 g/mol
• Exact Mass: 1323.86
• IUPAC Name: (8S,11S,17S,26S,29S,33R,36S)-26-[(2S)-butan-2-yl]-17-(cyclohexylmethyl)-11-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-6,15,18,21,24,30,33,34-octamethyl-8,29,36-tris(2-methylpropyl)-6,9,12,15,18,21,24,27,30,34,37-undecazaspiro[4.33]octatriacontane-7,10,13,16,19,22,25,28,31,35,38-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)C2(CCCC2)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)CN(C)C(=O)CN(C)C1=O
• InChI: InChI=1S/C67H113F4N11O11/c1-17-43(8)58-64(92)78(12)38-56(85)76(10)39-57(86)81(15)53(36-45-23-19-18-20-24-45)63(91)77(11)37-54(83)72-49(28-26-46-25-27-47(48(68)35-46)67(69,70)71)59(87)73-51(32-41(4)5)62(90)82(16)66(29-21-22-30-66)65(93)74-50(31-40(2)3)61(89)79(13)44(9)34-55(84)80(14)52(33-42(6)7)60(88)75-58/h40-53,58H,17-39H2,1-16H3,(H,72,83)(H,73,87)(H,74,93)(H,75,88)/t43-,44+,46?,47?,48?,49-,50-,51-,52-,53-,58-/m0/s1
• InChIKey: PDQJRFBFTBQWSD-IWTHADQDSA-N
• XLogP: 6.23
• TPSA: 258.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1324.70
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (8S,11S,17S,26S,29S,33R,36S)-26-[(2S)-butan-2-yl]-17-(cyclohexylmethyl)-11-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-6,15,18,21,24,30,33,34-octamethyl-8,29,36-tris(2-methylpropyl)-6,9,12,15,18,21,24,27,30,34,37-undecazaspiro[4.33]octatriacontane-7,10,13,16,19,22,25,28,31,35,38-undecone?

The IUPAC name of (8S,11S,17S,26S,29S,33R,36S)-26-[(2S)-butan-2-yl]-17-(cyclohexylmethyl)-11-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-6,15,18,21,24,30,33,34-octamethyl-8,29,36-tris(2-methylpropyl)-6,9,12,15,18,21,24,27,30,34,37-undecazaspiro[4.33]octatriacontane-7,10,13,16,19,22,25,28,31,35,38-undecone (CID 176839916) is (8S,11S,17S,26S,29S,33R,36S)-26-[(2S)-butan-2-yl]-17-(cyclohexylmethyl)-11-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-6,15,18,21,24,30,33,34-octamethyl-8,29,36-tris(2-methylpropyl)-6,9,12,15,18,21,24,27,30,34,37-undecazaspiro[4.33]octatriacontane-7,10,13,16,19,22,25,28,31,35,38-undecone.

What is the SMILES notation for (8S,11S,17S,26S,29S,33R,36S)-26-[(2S)-butan-2-yl]-17-(cyclohexylmethyl)-11-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-6,15,18,21,24,30,33,34-octamethyl-8,29,36-tris(2-methylpropyl)-6,9,12,15,18,21,24,27,30,34,37-undecazaspiro[4.33]octatriacontane-7,10,13,16,19,22,25,28,31,35,38-undecone?

The canonical SMILES for (8S,11S,17S,26S,29S,33R,36S)-26-[(2S)-butan-2-yl]-17-(cyclohexylmethyl)-11-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-6,15,18,21,24,30,33,34-octamethyl-8,29,36-tris(2-methylpropyl)-6,9,12,15,18,21,24,27,30,34,37-undecazaspiro[4.33]octatriacontane-7,10,13,16,19,22,25,28,31,35,38-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)C2(CCCC2)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)CN(C)C(=O)CN(C)C1=O.

What is the InChIKey of (8S,11S,17S,26S,29S,33R,36S)-26-[(2S)-butan-2-yl]-17-(cyclohexylmethyl)-11-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-6,15,18,21,24,30,33,34-octamethyl-8,29,36-tris(2-methylpropyl)-6,9,12,15,18,21,24,27,30,34,37-undecazaspiro[4.33]octatriacontane-7,10,13,16,19,22,25,28,31,35,38-undecone?

The InChIKey is PDQJRFBFTBQWSD-IWTHADQDSA-N. The full InChI is InChI=1S/C67H113F4N11O11/c1-17-43(8)58-64(92)78(12)38-56(85)76(10)39-57(86)81(15)53(36-45-23-19-18-20-24-45)63(91)77(11)37-54(83)72-49(28-26-46-25-27-47(48(68)35-46)67(69,70)71)59(87)73-51(32-41(4)5)62(90)82(16)66(29-21-22-30-66)65(93)74-50(31-40(2)3)61(89)79(13)44(9)34-55(84)80(14)52(33-42(6)7)60(88)75-58/h40-53,58H,17-39H2,1-16H3,(H,72,83)(H,73,87)(H,74,93)(H,75,88)/t43-,44+,46?,47?,48?,49-,50-,51-,52-,53-,58-/m0/s1.

What are the key properties of (8S,11S,17S,26S,29S,33R,36S)-26-[(2S)-butan-2-yl]-17-(cyclohexylmethyl)-11-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-6,15,18,21,24,30,33,34-octamethyl-8,29,36-tris(2-methylpropyl)-6,9,12,15,18,21,24,27,30,34,37-undecazaspiro[4.33]octatriacontane-7,10,13,16,19,22,25,28,31,35,38-undecone?

(8S,11S,17S,26S,29S,33R,36S)-26-[(2S)-butan-2-yl]-17-(cyclohexylmethyl)-11-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-6,15,18,21,24,30,33,34-octamethyl-8,29,36-tris(2-methylpropyl)-6,9,12,15,18,21,24,27,30,34,37-undecazaspiro[4.33]octatriacontane-7,10,13,16,19,22,25,28,31,35,38-undecone has a molecular weight of 1324.70 g/mol, XLogP of 6.23, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,17S,26S,29S,33R,36S)-26-[(2S)-butan-2-yl]-17-(cyclohexylmethyl)-11-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-6,15,18,21,24,30,33,34-octamethyl-8,29,36-tris(2-methylpropyl)-6,9,12,15,18,21,24,27,30,34,37-undecazaspiro[4.33]octatriacontane-7,10,13,16,19,22,25,28,31,35,38-undecone is sourced from PubChem (CID 176839916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).