(3S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-9-[(2-chlorophenyl)methyl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-18-(cyclohexylmethyl)-1,4,6,6,10,16,19,22,25,30,31-undecamethyl-3-propan-2-yl-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

C69H101Cl2F3N12O12 — CID 156690721

About (3S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-9-[(2-chlorophenyl)methyl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-18-(cyclohexylmethyl)-1,4,6,6,10,16,19,22,25,30,31-undecamethyl-3-propan-2-yl-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-[(2S)-butan-2-yl]-9-[(2-chlorophenyl)methyl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-18-(cyclohexylmethyl)-1,4,6,6,10,16,19,22,25,30,31-undecamethyl-3-propan-2-yl-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 156690721) has the molecular formula C69H101Cl2F3N12O12 and a molecular weight of 1418.54 g/mol. Its IUPAC name is (3S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-9-[(2-chlorophenyl)methyl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-18-(cyclohexylmethyl)-1,4,6,6,10,16,19,22,25,30,31-undecamethyl-3-propan-2-yl-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-[(2S)-butan-2-yl]-9-[(2-chlorophenyl)methyl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-18-(cyclohexylmethyl)-1,4,6,6,10,16,19,22,25,30,31-undecamethyl-3-propan-2-yl-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: 156690721
• Molecular Formula: C69H101Cl2F3N12O12
• Molecular Weight: 1418.54 g/mol
• Exact Mass: 1416.70
• IUPAC Name: (3S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-9-[(2-chlorophenyl)methyl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-18-(cyclohexylmethyl)-1,4,6,6,10,16,19,22,25,30,31-undecamethyl-3-propan-2-yl-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@H](C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)C[C@@H](C(=O)N2CCCC2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)C(C)(C)NC(=O)[C@H](Cc2ccccc2Cl)N(C)C(=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/C69H101Cl2F3N12O12/c1-16-42(4)58-65(96)80(10)39-56(89)78(8)40-57(90)82(12)52(35-44-24-18-17-19-25-44)63(94)79(9)38-54(87)75-50(31-29-45-28-30-47(49(71)34-45)69(72,73)74)62(93)83(13)51(36-46-26-20-21-27-48(46)70)61(92)77-68(6,7)67(98)85(15)59(41(2)3)66(97)84(14)53(64(95)86-32-22-23-33-86)37-55(88)81(11)43(5)60(91)76-58/h20-21,26-28,30,34,41-44,50-53,58-59H,16-19,22-25,29,31-33,35-40H2,1-15H3,(H,75,87)(H,76,91)(H,77,92)/t42-,43-,50-,51-,52-,53-,58-,59-/m0/s1
• InChIKey: LGCUJTDRGCPYNO-REZMLJTCSA-N
• XLogP: 5.28
• TPSA: 270.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1418.54
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (3S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-9-[(2-chlorophenyl)methyl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-18-(cyclohexylmethyl)-1,4,6,6,10,16,19,22,25,30,31-undecamethyl-3-propan-2-yl-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-[(2S)-butan-2-yl]-9-[(2-chlorophenyl)methyl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-18-(cyclohexylmethyl)-1,4,6,6,10,16,19,22,25,30,31-undecamethyl-3-propan-2-yl-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 156690721) is (3S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-9-[(2-chlorophenyl)methyl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-18-(cyclohexylmethyl)-1,4,6,6,10,16,19,22,25,30,31-undecamethyl-3-propan-2-yl-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-[(2S)-butan-2-yl]-9-[(2-chlorophenyl)methyl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-18-(cyclohexylmethyl)-1,4,6,6,10,16,19,22,25,30,31-undecamethyl-3-propan-2-yl-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-[(2S)-butan-2-yl]-9-[(2-chlorophenyl)methyl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-18-(cyclohexylmethyl)-1,4,6,6,10,16,19,22,25,30,31-undecamethyl-3-propan-2-yl-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@H](C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)C[C@@H](C(=O)N2CCCC2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)C(C)(C)NC(=O)[C@H](Cc2ccccc2Cl)N(C)C(=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 (3S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-9-[(2-chlorophenyl)methyl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-18-(cyclohexylmethyl)-1,4,6,6,10,16,19,22,25,30,31-undecamethyl-3-propan-2-yl-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 LGCUJTDRGCPYNO-REZMLJTCSA-N. The full InChI is InChI=1S/C69H101Cl2F3N12O12/c1-16-42(4)58-65(96)80(10)39-56(89)78(8)40-57(90)82(12)52(35-44-24-18-17-19-25-44)63(94)79(9)38-54(87)75-50(31-29-45-28-30-47(49(71)34-45)69(72,73)74)62(93)83(13)51(36-46-26-20-21-27-48(46)70)61(92)77-68(6,7)67(98)85(15)59(41(2)3)66(97)84(14)53(64(95)86-32-22-23-33-86)37-55(88)81(11)43(5)60(91)76-58/h20-21,26-28,30,34,41-44,50-53,58-59H,16-19,22-25,29,31-33,35-40H2,1-15H3,(H,75,87)(H,76,91)(H,77,92)/t42-,43-,50-,51-,52-,53-,58-,59-/m0/s1.

What are the key properties of (3S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-9-[(2-chlorophenyl)methyl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-18-(cyclohexylmethyl)-1,4,6,6,10,16,19,22,25,30,31-undecamethyl-3-propan-2-yl-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-[(2S)-butan-2-yl]-9-[(2-chlorophenyl)methyl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-18-(cyclohexylmethyl)-1,4,6,6,10,16,19,22,25,30,31-undecamethyl-3-propan-2-yl-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 1418.54 g/mol, XLogP of 5.28, 11 rotatable bonds, 3 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-[(2S)-butan-2-yl]-9-[(2-chlorophenyl)methyl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-18-(cyclohexylmethyl)-1,4,6,6,10,16,19,22,25,30,31-undecamethyl-3-propan-2-yl-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 156690721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).