(3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,13,16,22,26,29,31,31-nonamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)-28-propan-2-yl-1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-2,5,8,11,14,17,20,23,27,30,33-undecone

C68H112F4N12O12 — CID 176839421

About (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,13,16,22,26,29,31,31-nonamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)-28-propan-2-yl-1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-2,5,8,11,14,17,20,23,27,30,33-undecone

(3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,13,16,22,26,29,31,31-nonamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)-28-propan-2-yl-1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-2,5,8,11,14,17,20,23,27,30,33-undecone (PubChem CID 176839421) has the molecular formula C68H112F4N12O12 and a molecular weight of 1365.71 g/mol. Its IUPAC name is (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,13,16,22,26,29,31,31-nonamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)-28-propan-2-yl-1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-2,5,8,11,14,17,20,23,27,30,33-undecone.

Molecular Properties

• Compound Name: (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,13,16,22,26,29,31,31-nonamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)-28-propan-2-yl-1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-2,5,8,11,14,17,20,23,27,30,33-undecone
• PubChem CID: 176839421
• Molecular Formula: C68H112F4N12O12
• Molecular Weight: 1365.71 g/mol
• Exact Mass: 1364.85
• IUPAC Name: (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,13,16,22,26,29,31,31-nonamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)-28-propan-2-yl-1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-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(=O)N2CCCCC2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)C(C)(C)NC(=O)[C@@H]2CCCN2C(=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/C68H112F4N12O12/c1-16-43(6)57-64(94)78(11)39-55(87)76(9)40-56(88)80(13)51(36-44-24-19-17-20-25-44)62(92)77(10)38-53(85)73-48(30-28-45-27-29-46(47(69)35-45)68(70,71)72)61(91)84-33-23-26-49(84)60(90)75-67(7,8)66(96)82(15)58(42(4)5)65(95)81(14)52(63(93)83-31-21-18-22-32-83)37-54(86)79(12)50(34-41(2)3)59(89)74-57/h41-52,57-58H,16-40H2,1-15H3,(H,73,85)(H,74,89)(H,75,90)/t43-,45?,46?,47?,48-,49-,50-,51-,52-,57-,58-/m0/s1
• InChIKey: LYSHWWLSHAKNTO-MKHZNZGHSA-N
• XLogP: 4.76
• TPSA: 270.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1365.71
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,13,16,22,26,29,31,31-nonamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)-28-propan-2-yl-1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-2,5,8,11,14,17,20,23,27,30,33-undecone?

The IUPAC name of (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,13,16,22,26,29,31,31-nonamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)-28-propan-2-yl-1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-2,5,8,11,14,17,20,23,27,30,33-undecone (CID 176839421) is (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,13,16,22,26,29,31,31-nonamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)-28-propan-2-yl-1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-2,5,8,11,14,17,20,23,27,30,33-undecone.

What is the SMILES notation for (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,13,16,22,26,29,31,31-nonamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)-28-propan-2-yl-1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-2,5,8,11,14,17,20,23,27,30,33-undecone?

The canonical SMILES for (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,13,16,22,26,29,31,31-nonamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)-28-propan-2-yl-1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-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(=O)N2CCCCC2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)C(C)(C)NC(=O)[C@@H]2CCCN2C(=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 (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,13,16,22,26,29,31,31-nonamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)-28-propan-2-yl-1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-2,5,8,11,14,17,20,23,27,30,33-undecone?

The InChIKey is LYSHWWLSHAKNTO-MKHZNZGHSA-N. The full InChI is InChI=1S/C68H112F4N12O12/c1-16-43(6)57-64(94)78(11)39-55(87)76(9)40-56(88)80(13)51(36-44-24-19-17-20-25-44)62(92)77(10)38-53(85)73-48(30-28-45-27-29-46(47(69)35-45)68(70,71)72)61(91)84-33-23-26-49(84)60(90)75-67(7,8)66(96)82(15)58(42(4)5)65(95)81(14)52(63(93)83-31-21-18-22-32-83)37-54(86)79(12)50(34-41(2)3)59(89)74-57/h41-52,57-58H,16-40H2,1-15H3,(H,73,85)(H,74,89)(H,75,90)/t43-,45?,46?,47?,48-,49-,50-,51-,52-,57-,58-/m0/s1.

What are the key properties of (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,13,16,22,26,29,31,31-nonamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)-28-propan-2-yl-1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-2,5,8,11,14,17,20,23,27,30,33-undecone?

(3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,13,16,22,26,29,31,31-nonamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)-28-propan-2-yl-1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-2,5,8,11,14,17,20,23,27,30,33-undecone has a molecular weight of 1365.71 g/mol, XLogP of 4.76, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,13,16,22,26,29,31,31-nonamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)-28-propan-2-yl-1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-2,5,8,11,14,17,20,23,27,30,33-undecone is sourced from PubChem (CID 176839421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).