(3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-28-propan-2-yl-25-(pyrrolidine-1-carbonyl)spiro[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

C69H106F4N12O12 — CID 156691245

About (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-28-propan-2-yl-25-(pyrrolidine-1-carbonyl)spiro[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,25S,28S,34S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-28-propan-2-yl-25-(pyrrolidine-1-carbonyl)spiro[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 156691245) has the molecular formula C69H106F4N12O12 and a molecular weight of 1371.67 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)phenyl]ethyl]-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-28-propan-2-yl-25-(pyrrolidine-1-carbonyl)spiro[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,25S,28S,34S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-28-propan-2-yl-25-(pyrrolidine-1-carbonyl)spiro[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: 156691245
• Molecular Formula: C69H106F4N12O12
• Molecular Weight: 1371.67 g/mol
• Exact Mass: 1370.80
• IUPAC Name: (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-28-propan-2-yl-25-(pyrrolidine-1-carbonyl)spiro[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(=O)N2CCCC2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)C2(CCCC2)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/C69H106F4N12O12/c1-14-44(6)58-65(95)79(9)40-56(88)77(7)41-57(89)81(11)52(37-45-23-16-15-17-24-45)63(93)78(8)39-54(86)74-49(29-27-46-26-28-47(48(70)36-46)69(71,72)73)62(92)85-34-22-25-50(85)61(91)76-68(30-18-19-31-68)67(97)83(13)59(43(4)5)66(96)82(12)53(64(94)84-32-20-21-33-84)38-55(87)80(10)51(35-42(2)3)60(90)75-58/h26,28,36,42-45,49-53,58-59H,14-25,27,29-35,37-41H2,1-13H3,(H,74,86)(H,75,90)(H,76,91)/t44-,49-,50-,51-,52-,53-,58-,59-/m0/s1
• InChIKey: AMYCGAHWXCGIOG-YFZQISRISA-N
• XLogP: 4.59
• TPSA: 270.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1371.67
LogP ≤ 5	4.59
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)phenyl]ethyl]-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-28-propan-2-yl-25-(pyrrolidine-1-carbonyl)spiro[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,25S,28S,34S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-28-propan-2-yl-25-(pyrrolidine-1-carbonyl)spiro[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 156691245) is (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-28-propan-2-yl-25-(pyrrolidine-1-carbonyl)spiro[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,25S,28S,34S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-28-propan-2-yl-25-(pyrrolidine-1-carbonyl)spiro[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,25S,28S,34S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-28-propan-2-yl-25-(pyrrolidine-1-carbonyl)spiro[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(=O)N2CCCC2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)C2(CCCC2)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)phenyl]ethyl]-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-28-propan-2-yl-25-(pyrrolidine-1-carbonyl)spiro[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 AMYCGAHWXCGIOG-YFZQISRISA-N. The full InChI is InChI=1S/C69H106F4N12O12/c1-14-44(6)58-65(95)79(9)40-56(88)77(7)41-57(89)81(11)52(37-45-23-16-15-17-24-45)63(93)78(8)39-54(86)74-49(29-27-46-26-28-47(48(70)36-46)69(71,72)73)62(92)85-34-22-25-50(85)61(91)76-68(30-18-19-31-68)67(97)83(13)59(43(4)5)66(96)82(12)53(64(94)84-32-20-21-33-84)38-55(87)80(10)51(35-42(2)3)60(90)75-58/h26,28,36,42-45,49-53,58-59H,14-25,27,29-35,37-41H2,1-13H3,(H,74,86)(H,75,90)(H,76,91)/t44-,49-,50-,51-,52-,53-,58-,59-/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)phenyl]ethyl]-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-28-propan-2-yl-25-(pyrrolidine-1-carbonyl)spiro[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,25S,28S,34S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-28-propan-2-yl-25-(pyrrolidine-1-carbonyl)spiro[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 1371.67 g/mol, XLogP of 4.59, 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)phenyl]ethyl]-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-28-propan-2-yl-25-(pyrrolidine-1-carbonyl)spiro[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 156691245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).