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

C70H101ClF3N11O11 — CID 156691913

About (3S,6S,9S,12S,18S,27S,30S,34R)-6-benzyl-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-4,7,10,16,19,22,25,30,31-nonamethyl-9,34-bis(2-methylpropyl)-3-propan-2-yl-12-[2-[4-(trifluoromethyl)phenyl]ethyl]-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,6S,9S,12S,18S,27S,30S,34R)-6-benzyl-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-4,7,10,16,19,22,25,30,31-nonamethyl-9,34-bis(2-methylpropyl)-3-propan-2-yl-12-[2-[4-(trifluoromethyl)phenyl]ethyl]-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 156691913) has the molecular formula C70H101ClF3N11O11 and a molecular weight of 1365.09 g/mol. Its IUPAC name is (3S,6S,9S,12S,18S,27S,30S,34R)-6-benzyl-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-4,7,10,16,19,22,25,30,31-nonamethyl-9,34-bis(2-methylpropyl)-3-propan-2-yl-12-[2-[4-(trifluoromethyl)phenyl]ethyl]-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,6S,9S,12S,18S,27S,30S,34R)-6-benzyl-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-4,7,10,16,19,22,25,30,31-nonamethyl-9,34-bis(2-methylpropyl)-3-propan-2-yl-12-[2-[4-(trifluoromethyl)phenyl]ethyl]-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: 156691913
• Molecular Formula: C70H101ClF3N11O11
• Molecular Weight: 1365.09 g/mol
• Exact Mass: 1363.73
• IUPAC Name: (3S,6S,9S,12S,18S,27S,30S,34R)-6-benzyl-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-4,7,10,16,19,22,25,30,31-nonamethyl-9,34-bis(2-methylpropyl)-3-propan-2-yl-12-[2-[4-(trifluoromethyl)phenyl]ethyl]-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](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CCc2ccc(C(F)(F)F)cc2)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(Cl)cc2)N(C)C(=O)CN(C)C(=O)CN(C)C1=O
• InChI: InChI=1S/C70H101ClF3N11O11/c1-18-45(8)61-69(96)80(12)40-59(88)78(10)41-60(89)82(14)55(37-49-26-31-51(71)32-27-49)66(93)79(11)39-57(86)76-53(33-28-47-24-29-50(30-25-47)70(72,73)74)65(92)83(15)54(35-43(4)5)67(94)84(16)56(36-48-22-20-19-21-23-48)68(95)85(17)62(44(6)7)64(91)75-52(34-42(2)3)38-58(87)81(13)46(9)63(90)77-61/h19-27,29-32,42-46,52-56,61-62H,18,28,33-41H2,1-17H3,(H,75,91)(H,76,86)(H,77,90)/t45-,46-,52+,53-,54-,55-,56-,61-,62-/m0/s1
• InChIKey: LFXDBEBEGOWEML-SDNYBHNUSA-N
• XLogP: 5.96
• TPSA: 249.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1365.09
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,18S,27S,30S,34R)-6-benzyl-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-4,7,10,16,19,22,25,30,31-nonamethyl-9,34-bis(2-methylpropyl)-3-propan-2-yl-12-[2-[4-(trifluoromethyl)phenyl]ethyl]-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,6S,9S,12S,18S,27S,30S,34R)-6-benzyl-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-4,7,10,16,19,22,25,30,31-nonamethyl-9,34-bis(2-methylpropyl)-3-propan-2-yl-12-[2-[4-(trifluoromethyl)phenyl]ethyl]-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 156691913) is (3S,6S,9S,12S,18S,27S,30S,34R)-6-benzyl-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-4,7,10,16,19,22,25,30,31-nonamethyl-9,34-bis(2-methylpropyl)-3-propan-2-yl-12-[2-[4-(trifluoromethyl)phenyl]ethyl]-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,6S,9S,12S,18S,27S,30S,34R)-6-benzyl-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-4,7,10,16,19,22,25,30,31-nonamethyl-9,34-bis(2-methylpropyl)-3-propan-2-yl-12-[2-[4-(trifluoromethyl)phenyl]ethyl]-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,6S,9S,12S,18S,27S,30S,34R)-6-benzyl-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-4,7,10,16,19,22,25,30,31-nonamethyl-9,34-bis(2-methylpropyl)-3-propan-2-yl-12-[2-[4-(trifluoromethyl)phenyl]ethyl]-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](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CCc2ccc(C(F)(F)F)cc2)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(Cl)cc2)N(C)C(=O)CN(C)C(=O)CN(C)C1=O.

What is the InChIKey of (3S,6S,9S,12S,18S,27S,30S,34R)-6-benzyl-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-4,7,10,16,19,22,25,30,31-nonamethyl-9,34-bis(2-methylpropyl)-3-propan-2-yl-12-[2-[4-(trifluoromethyl)phenyl]ethyl]-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 LFXDBEBEGOWEML-SDNYBHNUSA-N. The full InChI is InChI=1S/C70H101ClF3N11O11/c1-18-45(8)61-69(96)80(12)40-59(88)78(10)41-60(89)82(14)55(37-49-26-31-51(71)32-27-49)66(93)79(11)39-57(86)76-53(33-28-47-24-29-50(30-25-47)70(72,73)74)65(92)83(15)54(35-43(4)5)67(94)84(16)56(36-48-22-20-19-21-23-48)68(95)85(17)62(44(6)7)64(91)75-52(34-42(2)3)38-58(87)81(13)46(9)63(90)77-61/h19-27,29-32,42-46,52-56,61-62H,18,28,33-41H2,1-17H3,(H,75,91)(H,76,86)(H,77,90)/t45-,46-,52+,53-,54-,55-,56-,61-,62-/m0/s1.

What are the key properties of (3S,6S,9S,12S,18S,27S,30S,34R)-6-benzyl-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-4,7,10,16,19,22,25,30,31-nonamethyl-9,34-bis(2-methylpropyl)-3-propan-2-yl-12-[2-[4-(trifluoromethyl)phenyl]ethyl]-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,6S,9S,12S,18S,27S,30S,34R)-6-benzyl-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-4,7,10,16,19,22,25,30,31-nonamethyl-9,34-bis(2-methylpropyl)-3-propan-2-yl-12-[2-[4-(trifluoromethyl)phenyl]ethyl]-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 1365.09 g/mol, XLogP of 5.96, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12S,18S,27S,30S,34R)-6-benzyl-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-4,7,10,16,19,22,25,30,31-nonamethyl-9,34-bis(2-methylpropyl)-3-propan-2-yl-12-[2-[4-(trifluoromethyl)phenyl]ethyl]-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 156691913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).