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

C65H105ClF3N11O11 — CID 156691171

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

(3R,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-18-(cyclohexylmethyl)-1,6,6,7,16,19,22,25,31,34-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 156691171) has the molecular formula C65H105ClF3N11O11 and a molecular weight of 1309.07 g/mol. Its IUPAC name is (3R,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-18-(cyclohexylmethyl)-1,6,6,7,16,19,22,25,31,34-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: (3R,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-18-(cyclohexylmethyl)-1,6,6,7,16,19,22,25,31,34-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: 156691171
• Molecular Formula: C65H105ClF3N11O11
• Molecular Weight: 1309.07 g/mol
• Exact Mass: 1307.76
• IUPAC Name: (3R,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-18-(cyclohexylmethyl)-1,6,6,7,16,19,22,25,31,34-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)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)CN(C)C(=O)[C@H](CC2CCCCC2)N(C)C(=O)CN(C)C(=O)CN(C)C1=O
• InChI: InChI=1S/C65H105ClF3N11O11/c1-19-41(8)56-62(90)76(14)36-54(83)74(12)37-55(84)79(17)51(34-43-23-21-20-22-24-43)61(89)75(13)35-52(81)70-47(28-26-44-25-27-45(46(66)33-44)65(67,68)69)57(85)71-49(30-39(4)5)60(88)80(18)64(10,11)63(91)72-48(29-38(2)3)59(87)77(15)42(9)32-53(82)78(16)50(31-40(6)7)58(86)73-56/h25,27,33,38-43,47-51,56H,19-24,26,28-32,34-37H2,1-18H3,(H,70,81)(H,71,85)(H,72,91)(H,73,86)/t41-,42+,47-,48+,49-,50-,51-,56-/m0/s1
• InChIKey: YGEUKNGDDQWTME-OGAUQPIOSA-N
• XLogP: 5.90
• TPSA: 258.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1309.07
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3R,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-18-(cyclohexylmethyl)-1,6,6,7,16,19,22,25,31,34-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 (3R,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-18-(cyclohexylmethyl)-1,6,6,7,16,19,22,25,31,34-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 156691171) is (3R,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-18-(cyclohexylmethyl)-1,6,6,7,16,19,22,25,31,34-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 (3R,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-18-(cyclohexylmethyl)-1,6,6,7,16,19,22,25,31,34-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 (3R,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-18-(cyclohexylmethyl)-1,6,6,7,16,19,22,25,31,34-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)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)CN(C)C(=O)[C@H](CC2CCCCC2)N(C)C(=O)CN(C)C(=O)CN(C)C1=O.

What is the InChIKey of (3R,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-18-(cyclohexylmethyl)-1,6,6,7,16,19,22,25,31,34-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 YGEUKNGDDQWTME-OGAUQPIOSA-N. The full InChI is InChI=1S/C65H105ClF3N11O11/c1-19-41(8)56-62(90)76(14)36-54(83)74(12)37-55(84)79(17)51(34-43-23-21-20-22-24-43)61(89)75(13)35-52(81)70-47(28-26-44-25-27-45(46(66)33-44)65(67,68)69)57(85)71-49(30-39(4)5)60(88)80(18)64(10,11)63(91)72-48(29-38(2)3)59(87)77(15)42(9)32-53(82)78(16)50(31-40(6)7)58(86)73-56/h25,27,33,38-43,47-51,56H,19-24,26,28-32,34-37H2,1-18H3,(H,70,81)(H,71,85)(H,72,91)(H,73,86)/t41-,42+,47-,48+,49-,50-,51-,56-/m0/s1.

What are the key properties of (3R,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-18-(cyclohexylmethyl)-1,6,6,7,16,19,22,25,31,34-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?

(3R,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-18-(cyclohexylmethyl)-1,6,6,7,16,19,22,25,31,34-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 1309.07 g/mol, XLogP of 5.90, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-18-(cyclohexylmethyl)-1,6,6,7,16,19,22,25,31,34-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 156691171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).