(3S,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-18-(cyclohexylmethyl)-12-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-4,6,6,10,16,19,22,25,31,34-decamethyl-3,9,30-tris(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

C65H104F5N11O11 — CID 163753184

About (3S,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-18-(cyclohexylmethyl)-12-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-4,6,6,10,16,19,22,25,31,34-decamethyl-3,9,30-tris(2-methylpropyl)-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,34R)-27-[(2S)-butan-2-yl]-18-(cyclohexylmethyl)-12-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-4,6,6,10,16,19,22,25,31,34-decamethyl-3,9,30-tris(2-methylpropyl)-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 163753184) has the molecular formula C65H104F5N11O11 and a molecular weight of 1310.60 g/mol. Its IUPAC name is (3S,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-18-(cyclohexylmethyl)-12-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-4,6,6,10,16,19,22,25,31,34-decamethyl-3,9,30-tris(2-methylpropyl)-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,34R)-27-[(2S)-butan-2-yl]-18-(cyclohexylmethyl)-12-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-4,6,6,10,16,19,22,25,31,34-decamethyl-3,9,30-tris(2-methylpropyl)-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: 163753184
• Molecular Formula: C65H104F5N11O11
• Molecular Weight: 1310.60 g/mol
• Exact Mass: 1309.78
• IUPAC Name: (3S,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-18-(cyclohexylmethyl)-12-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-4,6,6,10,16,19,22,25,31,34-decamethyl-3,9,30-tris(2-methylpropyl)-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@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)C(C)(C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CCc2cc(F)c(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/C65H104F5N11O11/c1-19-40(8)56-62(91)77(14)35-53(84)75(12)36-54(85)79(16)50(33-42-23-21-20-22-24-42)61(90)76(13)34-51(82)72-46(26-25-43-31-44(66)55(45(67)32-43)65(68,69)70)60(89)80(17)49(29-39(6)7)59(88)74-64(10,11)63(92)81(18)48(28-38(4)5)57(86)71-41(9)30-52(83)78(15)47(27-37(2)3)58(87)73-56/h31-32,37-42,46-50,56H,19-30,33-36H2,1-18H3,(H,71,86)(H,72,82)(H,73,87)(H,74,88)/t40-,41+,46-,47-,48-,49-,50-,56-/m0/s1
• InChIKey: LRURYPXIQDOXLY-GEXFPPCPSA-N
• XLogP: 5.53
• TPSA: 258.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1310.60
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3S,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-18-(cyclohexylmethyl)-12-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-4,6,6,10,16,19,22,25,31,34-decamethyl-3,9,30-tris(2-methylpropyl)-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,34R)-27-[(2S)-butan-2-yl]-18-(cyclohexylmethyl)-12-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-4,6,6,10,16,19,22,25,31,34-decamethyl-3,9,30-tris(2-methylpropyl)-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 163753184) is (3S,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-18-(cyclohexylmethyl)-12-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-4,6,6,10,16,19,22,25,31,34-decamethyl-3,9,30-tris(2-methylpropyl)-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,34R)-27-[(2S)-butan-2-yl]-18-(cyclohexylmethyl)-12-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-4,6,6,10,16,19,22,25,31,34-decamethyl-3,9,30-tris(2-methylpropyl)-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,34R)-27-[(2S)-butan-2-yl]-18-(cyclohexylmethyl)-12-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-4,6,6,10,16,19,22,25,31,34-decamethyl-3,9,30-tris(2-methylpropyl)-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@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)C(C)(C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CCc2cc(F)c(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,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-18-(cyclohexylmethyl)-12-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-4,6,6,10,16,19,22,25,31,34-decamethyl-3,9,30-tris(2-methylpropyl)-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 LRURYPXIQDOXLY-GEXFPPCPSA-N. The full InChI is InChI=1S/C65H104F5N11O11/c1-19-40(8)56-62(91)77(14)35-53(84)75(12)36-54(85)79(16)50(33-42-23-21-20-22-24-42)61(90)76(13)34-51(82)72-46(26-25-43-31-44(66)55(45(67)32-43)65(68,69)70)60(89)80(17)49(29-39(6)7)59(88)74-64(10,11)63(92)81(18)48(28-38(4)5)57(86)71-41(9)30-52(83)78(15)47(27-37(2)3)58(87)73-56/h31-32,37-42,46-50,56H,19-30,33-36H2,1-18H3,(H,71,86)(H,72,82)(H,73,87)(H,74,88)/t40-,41+,46-,47-,48-,49-,50-,56-/m0/s1.

What are the key properties of (3S,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-18-(cyclohexylmethyl)-12-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-4,6,6,10,16,19,22,25,31,34-decamethyl-3,9,30-tris(2-methylpropyl)-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,34R)-27-[(2S)-butan-2-yl]-18-(cyclohexylmethyl)-12-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-4,6,6,10,16,19,22,25,31,34-decamethyl-3,9,30-tris(2-methylpropyl)-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 1310.60 g/mol, XLogP of 5.53, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-18-(cyclohexylmethyl)-12-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-4,6,6,10,16,19,22,25,31,34-decamethyl-3,9,30-tris(2-methylpropyl)-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 163753184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).