(3S,9S,12S,18S,27S,30S,34S)-27-cyclohexyl-18-(5,5-difluoropentyl)-12-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4,6,6,10,16,19,22,25,31-nonamethyl-3,9,30-tris(2-methylpropyl)-34-(pyrrolidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

C69H108F6N12O12 — CID 156691145

About (3S,9S,12S,18S,27S,30S,34S)-27-cyclohexyl-18-(5,5-difluoropentyl)-12-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4,6,6,10,16,19,22,25,31-nonamethyl-3,9,30-tris(2-methylpropyl)-34-(pyrrolidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

(3S,9S,12S,18S,27S,30S,34S)-27-cyclohexyl-18-(5,5-difluoropentyl)-12-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4,6,6,10,16,19,22,25,31-nonamethyl-3,9,30-tris(2-methylpropyl)-34-(pyrrolidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (PubChem CID 156691145) has the molecular formula C69H108F6N12O12 and a molecular weight of 1411.68 g/mol. Its IUPAC name is (3S,9S,12S,18S,27S,30S,34S)-27-cyclohexyl-18-(5,5-difluoropentyl)-12-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4,6,6,10,16,19,22,25,31-nonamethyl-3,9,30-tris(2-methylpropyl)-34-(pyrrolidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone.

Molecular Properties

• Compound Name: (3S,9S,12S,18S,27S,30S,34S)-27-cyclohexyl-18-(5,5-difluoropentyl)-12-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4,6,6,10,16,19,22,25,31-nonamethyl-3,9,30-tris(2-methylpropyl)-34-(pyrrolidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
• PubChem CID: 156691145
• Molecular Formula: C69H108F6N12O12
• Molecular Weight: 1411.68 g/mol
• Exact Mass: 1410.81
• IUPAC Name: (3S,9S,12S,18S,27S,30S,34S)-27-cyclohexyl-18-(5,5-difluoropentyl)-12-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4,6,6,10,16,19,22,25,31-nonamethyl-3,9,30-tris(2-methylpropyl)-34-(pyrrolidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
• SMILES: CC(C)C[C@H]1C(=O)N[C@@H](C2CCCCC2)C(=O)N(C)CC(=O)N(C)CC(=O)N(C)[C@@H](CCCCC(F)F)C(=O)N(C)CC(=O)N[C@@H](CCc2ccc(C(F)(F)F)c(F)c2)C(=O)N(C)[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N2CCCC2)CC(=O)N1C
• InChI: InChI=1S/C69H108F6N12O12/c1-41(2)33-51-61(93)78-59(45-23-17-16-18-24-45)66(98)82(11)39-57(90)80(9)40-58(91)83(12)50(25-19-20-26-54(71)72)65(97)81(10)38-55(88)76-48(30-28-44-27-29-46(47(70)36-44)69(73,74)75)63(95)85(14)53(35-43(5)6)62(94)79-68(7,8)67(99)86(15)52(34-42(3)4)60(92)77-49(37-56(89)84(51)13)64(96)87-31-21-22-32-87/h27,29,36,41-43,45,48-54,59H,16-26,28,30-35,37-40H2,1-15H3,(H,76,88)(H,77,92)(H,78,93)(H,79,94)/t48-,49-,50-,51-,52-,53-,59-/m0/s1
• InChIKey: UNYMEUYQVKZOBD-IZPZRGSSSA-N
• XLogP: 5.38
• TPSA: 278.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1411.68
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,9S,12S,18S,27S,30S,34S)-27-cyclohexyl-18-(5,5-difluoropentyl)-12-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4,6,6,10,16,19,22,25,31-nonamethyl-3,9,30-tris(2-methylpropyl)-34-(pyrrolidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The IUPAC name of (3S,9S,12S,18S,27S,30S,34S)-27-cyclohexyl-18-(5,5-difluoropentyl)-12-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4,6,6,10,16,19,22,25,31-nonamethyl-3,9,30-tris(2-methylpropyl)-34-(pyrrolidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (CID 156691145) is (3S,9S,12S,18S,27S,30S,34S)-27-cyclohexyl-18-(5,5-difluoropentyl)-12-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4,6,6,10,16,19,22,25,31-nonamethyl-3,9,30-tris(2-methylpropyl)-34-(pyrrolidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone.

What is the SMILES notation for (3S,9S,12S,18S,27S,30S,34S)-27-cyclohexyl-18-(5,5-difluoropentyl)-12-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4,6,6,10,16,19,22,25,31-nonamethyl-3,9,30-tris(2-methylpropyl)-34-(pyrrolidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The canonical SMILES for (3S,9S,12S,18S,27S,30S,34S)-27-cyclohexyl-18-(5,5-difluoropentyl)-12-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4,6,6,10,16,19,22,25,31-nonamethyl-3,9,30-tris(2-methylpropyl)-34-(pyrrolidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone is CC(C)C[C@H]1C(=O)N[C@@H](C2CCCCC2)C(=O)N(C)CC(=O)N(C)CC(=O)N(C)[C@@H](CCCCC(F)F)C(=O)N(C)CC(=O)N[C@@H](CCc2ccc(C(F)(F)F)c(F)c2)C(=O)N(C)[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N2CCCC2)CC(=O)N1C.

What is the InChIKey of (3S,9S,12S,18S,27S,30S,34S)-27-cyclohexyl-18-(5,5-difluoropentyl)-12-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4,6,6,10,16,19,22,25,31-nonamethyl-3,9,30-tris(2-methylpropyl)-34-(pyrrolidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The InChIKey is UNYMEUYQVKZOBD-IZPZRGSSSA-N. The full InChI is InChI=1S/C69H108F6N12O12/c1-41(2)33-51-61(93)78-59(45-23-17-16-18-24-45)66(98)82(11)39-57(90)80(9)40-58(91)83(12)50(25-19-20-26-54(71)72)65(97)81(10)38-55(88)76-48(30-28-44-27-29-46(47(70)36-44)69(73,74)75)63(95)85(14)53(35-43(5)6)62(94)79-68(7,8)67(99)86(15)52(34-42(3)4)60(92)77-49(37-56(89)84(51)13)64(96)87-31-21-22-32-87/h27,29,36,41-43,45,48-54,59H,16-26,28,30-35,37-40H2,1-15H3,(H,76,88)(H,77,92)(H,78,93)(H,79,94)/t48-,49-,50-,51-,52-,53-,59-/m0/s1.

What are the key properties of (3S,9S,12S,18S,27S,30S,34S)-27-cyclohexyl-18-(5,5-difluoropentyl)-12-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4,6,6,10,16,19,22,25,31-nonamethyl-3,9,30-tris(2-methylpropyl)-34-(pyrrolidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

(3S,9S,12S,18S,27S,30S,34S)-27-cyclohexyl-18-(5,5-difluoropentyl)-12-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4,6,6,10,16,19,22,25,31-nonamethyl-3,9,30-tris(2-methylpropyl)-34-(pyrrolidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone has a molecular weight of 1411.68 g/mol, XLogP of 5.38, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,12S,18S,27S,30S,34S)-27-cyclohexyl-18-(5,5-difluoropentyl)-12-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4,6,6,10,16,19,22,25,31-nonamethyl-3,9,30-tris(2-methylpropyl)-34-(pyrrolidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone is sourced from PubChem (CID 156691145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).