(3S,9S,12S,15R,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-18-(cyclohexylmethyl)-1,6,6,7,15,16,19,22,25,31,34-undecamethyl-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

C66H107ClF3N11O11 — CID 163490024

About (3S,9S,12S,15R,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-18-(cyclohexylmethyl)-1,6,6,7,15,16,19,22,25,31,34-undecamethyl-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,15R,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-18-(cyclohexylmethyl)-1,6,6,7,15,16,19,22,25,31,34-undecamethyl-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 163490024) has the molecular formula C66H107ClF3N11O11 and a molecular weight of 1323.09 g/mol. Its IUPAC name is (3S,9S,12S,15R,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-18-(cyclohexylmethyl)-1,6,6,7,15,16,19,22,25,31,34-undecamethyl-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,15R,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-18-(cyclohexylmethyl)-1,6,6,7,15,16,19,22,25,31,34-undecamethyl-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: 163490024
• Molecular Formula: C66H107ClF3N11O11
• Molecular Weight: 1323.09 g/mol
• Exact Mass: 1321.78
• IUPAC Name: (3S,9S,12S,15R,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-18-(cyclohexylmethyl)-1,6,6,7,15,16,19,22,25,31,34-undecamethyl-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)N(C)C(=O)[C@H](CC(C)C)NC(=O)C(C)(C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)[C@@H](C)N(C)C(=O)[C@H](CC2CCCCC2)N(C)C(=O)CN(C)C(=O)CN(C)C1=O
• InChI: InChI=1S/C66H107ClF3N11O11/c1-20-41(8)56-63(91)76(14)36-54(83)75(13)37-55(84)80(18)52(35-44-24-22-21-23-25-44)62(90)78(16)43(10)57(85)71-48(29-27-45-26-28-46(47(67)34-45)66(68,69)70)58(86)72-50(31-39(4)5)61(89)81(19)65(11,12)64(92)73-49(30-38(2)3)60(88)77(15)42(9)33-53(82)79(17)51(32-40(6)7)59(87)74-56/h26,28,34,38-44,48-52,56H,20-25,27,29-33,35-37H2,1-19H3,(H,71,85)(H,72,86)(H,73,92)(H,74,87)/t41-,42+,43+,48-,49-,50-,51-,52-,56-/m0/s1
• InChIKey: CLUGBHSESZQZHU-KMKXHOOLSA-N
• XLogP: 6.29
• 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	1323.09
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3S,9S,12S,15R,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-18-(cyclohexylmethyl)-1,6,6,7,15,16,19,22,25,31,34-undecamethyl-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,15R,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-18-(cyclohexylmethyl)-1,6,6,7,15,16,19,22,25,31,34-undecamethyl-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 163490024) is (3S,9S,12S,15R,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-18-(cyclohexylmethyl)-1,6,6,7,15,16,19,22,25,31,34-undecamethyl-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,15R,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-18-(cyclohexylmethyl)-1,6,6,7,15,16,19,22,25,31,34-undecamethyl-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,15R,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-18-(cyclohexylmethyl)-1,6,6,7,15,16,19,22,25,31,34-undecamethyl-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)N(C)C(=O)[C@H](CC(C)C)NC(=O)C(C)(C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)[C@@H](C)N(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,15R,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-18-(cyclohexylmethyl)-1,6,6,7,15,16,19,22,25,31,34-undecamethyl-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 CLUGBHSESZQZHU-KMKXHOOLSA-N. The full InChI is InChI=1S/C66H107ClF3N11O11/c1-20-41(8)56-63(91)76(14)36-54(83)75(13)37-55(84)80(18)52(35-44-24-22-21-23-25-44)62(90)78(16)43(10)57(85)71-48(29-27-45-26-28-46(47(67)34-45)66(68,69)70)58(86)72-50(31-39(4)5)61(89)81(19)65(11,12)64(92)73-49(30-38(2)3)60(88)77(15)42(9)33-53(82)79(17)51(32-40(6)7)59(87)74-56/h26,28,34,38-44,48-52,56H,20-25,27,29-33,35-37H2,1-19H3,(H,71,85)(H,72,86)(H,73,92)(H,74,87)/t41-,42+,43+,48-,49-,50-,51-,52-,56-/m0/s1.

What are the key properties of (3S,9S,12S,15R,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-18-(cyclohexylmethyl)-1,6,6,7,15,16,19,22,25,31,34-undecamethyl-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,15R,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-18-(cyclohexylmethyl)-1,6,6,7,15,16,19,22,25,31,34-undecamethyl-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 1323.09 g/mol, XLogP of 6.29, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,12S,15R,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-18-(cyclohexylmethyl)-1,6,6,7,15,16,19,22,25,31,34-undecamethyl-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 163490024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).