(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-(2-methylpropyl)-3-propan-2-yl-12-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[32.4.0]octatriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

C70H99ClF3N11O11 — CID 156691129

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-(2-methylpropyl)-3-propan-2-yl-12-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[32.4.0]octatriacontane-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-(2-methylpropyl)-3-propan-2-yl-12-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[32.4.0]octatriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (PubChem CID 156691129) has the molecular formula C70H99ClF3N11O11 and a molecular weight of 1363.07 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-(2-methylpropyl)-3-propan-2-yl-12-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[32.4.0]octatriacontane-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-(2-methylpropyl)-3-propan-2-yl-12-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[32.4.0]octatriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
• PubChem CID: 156691129
• Molecular Formula: C70H99ClF3N11O11
• Molecular Weight: 1363.07 g/mol
• Exact Mass: 1361.72
• 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-(2-methylpropyl)-3-propan-2-yl-12-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[32.4.0]octatriacontane-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]2CCCCN2C(=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/C70H99ClF3N11O11/c1-16-45(6)61-68(95)79(10)41-59(88)77(8)42-60(89)81(12)55(38-49-27-32-51(71)33-28-49)65(92)78(9)40-57(86)75-53(34-29-47-25-30-50(31-26-47)70(72,73)74)64(91)82(13)54(36-43(2)3)66(93)83(14)56(37-48-22-18-17-19-23-48)67(94)84(15)62(44(4)5)69(96)85-35-21-20-24-52(85)39-58(87)80(11)46(7)63(90)76-61/h17-19,22-23,25-28,30-33,43-46,52-56,61-62H,16,20-21,24,29,34-42H2,1-15H3,(H,75,86)(H,76,90)/t45-,46-,52+,53-,54-,55-,56-,61-,62-/m0/s1
• InChIKey: MZIKGTQJAKAKNR-SDNYBHNUSA-N
• XLogP: 5.81
• TPSA: 240.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1363.07
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
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-(2-methylpropyl)-3-propan-2-yl-12-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[32.4.0]octatriacontane-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-(2-methylpropyl)-3-propan-2-yl-12-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[32.4.0]octatriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (CID 156691129) 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-(2-methylpropyl)-3-propan-2-yl-12-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[32.4.0]octatriacontane-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-(2-methylpropyl)-3-propan-2-yl-12-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[32.4.0]octatriacontane-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-(2-methylpropyl)-3-propan-2-yl-12-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[32.4.0]octatriacontane-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]2CCCCN2C(=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-(2-methylpropyl)-3-propan-2-yl-12-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[32.4.0]octatriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The InChIKey is MZIKGTQJAKAKNR-SDNYBHNUSA-N. The full InChI is InChI=1S/C70H99ClF3N11O11/c1-16-45(6)61-68(95)79(10)41-59(88)77(8)42-60(89)81(12)55(38-49-27-32-51(71)33-28-49)65(92)78(9)40-57(86)75-53(34-29-47-25-30-50(31-26-47)70(72,73)74)64(91)82(13)54(36-43(2)3)66(93)83(14)56(37-48-22-18-17-19-23-48)67(94)84(15)62(44(4)5)69(96)85-35-21-20-24-52(85)39-58(87)80(11)46(7)63(90)76-61/h17-19,22-23,25-28,30-33,43-46,52-56,61-62H,16,20-21,24,29,34-42H2,1-15H3,(H,75,86)(H,76,90)/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-(2-methylpropyl)-3-propan-2-yl-12-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[32.4.0]octatriacontane-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-(2-methylpropyl)-3-propan-2-yl-12-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[32.4.0]octatriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone has a molecular weight of 1363.07 g/mol, XLogP of 5.81, 12 rotatable bonds, 2 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-(2-methylpropyl)-3-propan-2-yl-12-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[32.4.0]octatriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone is sourced from PubChem (CID 156691129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).