(3S,9S,18S,21S,25S,28S,37S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)-28-propyl-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

C69H108ClF3N12O12 — CID 163863870

About (3S,9S,18S,21S,25S,28S,37S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)-28-propyl-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,18S,21S,25S,28S,37S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)-28-propyl-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 163863870) has the molecular formula C69H108ClF3N12O12 and a molecular weight of 1390.14 g/mol. Its IUPAC name is (3S,9S,18S,21S,25S,28S,37S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)-28-propyl-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,18S,21S,25S,28S,37S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)-28-propyl-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: 163863870
• Molecular Formula: C69H108ClF3N12O12
• Molecular Weight: 1390.14 g/mol
• Exact Mass: 1388.79
• IUPAC Name: (3S,9S,18S,21S,25S,28S,37S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)-28-propyl-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: CCC[C@H]1C(=O)N(C)[C@H](C(=O)N2CCCCC2)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)CC(=O)N(C)CC(=O)N(C)[C@@H](CC2CCCCC2)C(=O)N(C)CC(=O)N[C@@H](CCc2ccc(C(F)(F)F)c(Cl)c2)C(=O)N2CCC[C@H]2C(=O)NCCCCC(=O)N1C
• InChI: InChI=1S/C69H108ClF3N12O12/c1-13-24-52-66(95)83(12)55(67(96)84-34-21-16-22-35-84)40-58(88)81(10)53(37-44(3)4)63(92)76-61(45(5)14-2)68(97)79(8)42-59(89)77(6)43-60(90)82(11)54(39-46-25-17-15-18-26-46)65(94)78(7)41-56(86)75-50(32-30-47-29-31-48(49(70)38-47)69(71,72)73)64(93)85-36-23-27-51(85)62(91)74-33-20-19-28-57(87)80(52)9/h29,31,38,44-46,50-55,61H,13-28,30,32-37,39-43H2,1-12H3,(H,74,91)(H,75,86)(H,76,92)/t45-,50-,51-,52-,53-,54-,55-,61-/m0/s1
• InChIKey: PEXFWYAPSZIPLS-UBPQCWIMSA-N
• XLogP: 5.50
• TPSA: 270.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1390.14
LogP ≤ 5	5.50
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,37S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)-28-propyl-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,18S,21S,25S,28S,37S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)-28-propyl-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 163863870) is (3S,9S,18S,21S,25S,28S,37S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)-28-propyl-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,18S,21S,25S,28S,37S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)-28-propyl-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,18S,21S,25S,28S,37S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)-28-propyl-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 CCC[C@H]1C(=O)N(C)[C@H](C(=O)N2CCCCC2)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)CC(=O)N(C)CC(=O)N(C)[C@@H](CC2CCCCC2)C(=O)N(C)CC(=O)N[C@@H](CCc2ccc(C(F)(F)F)c(Cl)c2)C(=O)N2CCC[C@H]2C(=O)NCCCCC(=O)N1C.

What is the InChIKey of (3S,9S,18S,21S,25S,28S,37S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)-28-propyl-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 PEXFWYAPSZIPLS-UBPQCWIMSA-N. The full InChI is InChI=1S/C69H108ClF3N12O12/c1-13-24-52-66(95)83(12)55(67(96)84-34-21-16-22-35-84)40-58(88)81(10)53(37-44(3)4)63(92)76-61(45(5)14-2)68(97)79(8)42-59(89)77(6)43-60(90)82(11)54(39-46-25-17-15-18-26-46)65(94)78(7)41-56(86)75-50(32-30-47-29-31-48(49(70)38-47)69(71,72)73)64(93)85-36-23-27-51(85)62(91)74-33-20-19-28-57(87)80(52)9/h29,31,38,44-46,50-55,61H,13-28,30,32-37,39-43H2,1-12H3,(H,74,91)(H,75,86)(H,76,92)/t45-,50-,51-,52-,53-,54-,55-,61-/m0/s1.

What are the key properties of (3S,9S,18S,21S,25S,28S,37S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)-28-propyl-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,18S,21S,25S,28S,37S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)-28-propyl-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 1390.14 g/mol, XLogP of 5.50, 12 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,37S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)-28-propyl-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 163863870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).