(2S,5S,14S,20S,23S,26S,29S,32R)-26-benzyl-5-[(2S)-butan-2-yl]-20-[2-(5-chloro-2-fluorophenyl)ethyl]-14-[(4-chlorophenyl)methyl]-1,2,7,10,13,16,25,28,32-nonamethyl-23,29-bis(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-3,6,9,12,15,18,21,24,27,34-decone

C66H96Cl2FN11O10 — CID 164996851

About (2S,5S,14S,20S,23S,26S,29S,32R)-26-benzyl-5-[(2S)-butan-2-yl]-20-[2-(5-chloro-2-fluorophenyl)ethyl]-14-[(4-chlorophenyl)methyl]-1,2,7,10,13,16,25,28,32-nonamethyl-23,29-bis(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-3,6,9,12,15,18,21,24,27,34-decone

(2S,5S,14S,20S,23S,26S,29S,32R)-26-benzyl-5-[(2S)-butan-2-yl]-20-[2-(5-chloro-2-fluorophenyl)ethyl]-14-[(4-chlorophenyl)methyl]-1,2,7,10,13,16,25,28,32-nonamethyl-23,29-bis(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-3,6,9,12,15,18,21,24,27,34-decone (PubChem CID 164996851) has the molecular formula C66H96Cl2FN11O10 and a molecular weight of 1293.46 g/mol. Its IUPAC name is (2S,5S,14S,20S,23S,26S,29S,32R)-26-benzyl-5-[(2S)-butan-2-yl]-20-[2-(5-chloro-2-fluorophenyl)ethyl]-14-[(4-chlorophenyl)methyl]-1,2,7,10,13,16,25,28,32-nonamethyl-23,29-bis(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-3,6,9,12,15,18,21,24,27,34-decone.

Molecular Properties

• Compound Name: (2S,5S,14S,20S,23S,26S,29S,32R)-26-benzyl-5-[(2S)-butan-2-yl]-20-[2-(5-chloro-2-fluorophenyl)ethyl]-14-[(4-chlorophenyl)methyl]-1,2,7,10,13,16,25,28,32-nonamethyl-23,29-bis(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-3,6,9,12,15,18,21,24,27,34-decone
• PubChem CID: 164996851
• Molecular Formula: C66H96Cl2FN11O10
• Molecular Weight: 1293.46 g/mol
• Exact Mass: 1291.67
• IUPAC Name: (2S,5S,14S,20S,23S,26S,29S,32R)-26-benzyl-5-[(2S)-butan-2-yl]-20-[2-(5-chloro-2-fluorophenyl)ethyl]-14-[(4-chlorophenyl)methyl]-1,2,7,10,13,16,25,28,32-nonamethyl-23,29-bis(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-3,6,9,12,15,18,21,24,27,34-decone
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)C[C@@H](C)NC[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc2cc(Cl)ccc2F)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/C66H96Cl2FN11O10/c1-16-42(6)60-66(90)76(11)38-58(83)74(9)39-59(84)79(14)54(34-46-22-25-48(67)26-23-46)64(88)75(10)37-56(81)71-52(29-24-47-35-49(68)27-28-51(47)69)62(86)72-53(31-41(4)5)63(87)80(15)55(33-45-20-18-17-19-21-45)65(89)78(13)50(30-40(2)3)36-70-43(7)32-57(82)77(12)44(8)61(85)73-60/h17-23,25-28,35,40-44,50,52-55,60,70H,16,24,29-34,36-39H2,1-15H3,(H,71,81)(H,72,86)(H,73,85)/t42-,43+,44-,50-,52-,53-,54-,55-,60-/m0/s1
• InChIKey: HRDWYPKYXSGEKM-LAXLTKSZSA-N
• XLogP: 5.23
• TPSA: 241.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1293.46
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S,5S,14S,20S,23S,26S,29S,32R)-26-benzyl-5-[(2S)-butan-2-yl]-20-[2-(5-chloro-2-fluorophenyl)ethyl]-14-[(4-chlorophenyl)methyl]-1,2,7,10,13,16,25,28,32-nonamethyl-23,29-bis(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-3,6,9,12,15,18,21,24,27,34-decone?

The IUPAC name of (2S,5S,14S,20S,23S,26S,29S,32R)-26-benzyl-5-[(2S)-butan-2-yl]-20-[2-(5-chloro-2-fluorophenyl)ethyl]-14-[(4-chlorophenyl)methyl]-1,2,7,10,13,16,25,28,32-nonamethyl-23,29-bis(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-3,6,9,12,15,18,21,24,27,34-decone (CID 164996851) is (2S,5S,14S,20S,23S,26S,29S,32R)-26-benzyl-5-[(2S)-butan-2-yl]-20-[2-(5-chloro-2-fluorophenyl)ethyl]-14-[(4-chlorophenyl)methyl]-1,2,7,10,13,16,25,28,32-nonamethyl-23,29-bis(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-3,6,9,12,15,18,21,24,27,34-decone.

What is the SMILES notation for (2S,5S,14S,20S,23S,26S,29S,32R)-26-benzyl-5-[(2S)-butan-2-yl]-20-[2-(5-chloro-2-fluorophenyl)ethyl]-14-[(4-chlorophenyl)methyl]-1,2,7,10,13,16,25,28,32-nonamethyl-23,29-bis(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-3,6,9,12,15,18,21,24,27,34-decone?

The canonical SMILES for (2S,5S,14S,20S,23S,26S,29S,32R)-26-benzyl-5-[(2S)-butan-2-yl]-20-[2-(5-chloro-2-fluorophenyl)ethyl]-14-[(4-chlorophenyl)methyl]-1,2,7,10,13,16,25,28,32-nonamethyl-23,29-bis(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-3,6,9,12,15,18,21,24,27,34-decone is CC[C@H](C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)C[C@@H](C)NC[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc2cc(Cl)ccc2F)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 (2S,5S,14S,20S,23S,26S,29S,32R)-26-benzyl-5-[(2S)-butan-2-yl]-20-[2-(5-chloro-2-fluorophenyl)ethyl]-14-[(4-chlorophenyl)methyl]-1,2,7,10,13,16,25,28,32-nonamethyl-23,29-bis(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-3,6,9,12,15,18,21,24,27,34-decone?

The InChIKey is HRDWYPKYXSGEKM-LAXLTKSZSA-N. The full InChI is InChI=1S/C66H96Cl2FN11O10/c1-16-42(6)60-66(90)76(11)38-58(83)74(9)39-59(84)79(14)54(34-46-22-25-48(67)26-23-46)64(88)75(10)37-56(81)71-52(29-24-47-35-49(68)27-28-51(47)69)62(86)72-53(31-41(4)5)63(87)80(15)55(33-45-20-18-17-19-21-45)65(89)78(13)50(30-40(2)3)36-70-43(7)32-57(82)77(12)44(8)61(85)73-60/h17-23,25-28,35,40-44,50,52-55,60,70H,16,24,29-34,36-39H2,1-15H3,(H,71,81)(H,72,86)(H,73,85)/t42-,43+,44-,50-,52-,53-,54-,55-,60-/m0/s1.

What are the key properties of (2S,5S,14S,20S,23S,26S,29S,32R)-26-benzyl-5-[(2S)-butan-2-yl]-20-[2-(5-chloro-2-fluorophenyl)ethyl]-14-[(4-chlorophenyl)methyl]-1,2,7,10,13,16,25,28,32-nonamethyl-23,29-bis(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-3,6,9,12,15,18,21,24,27,34-decone?

(2S,5S,14S,20S,23S,26S,29S,32R)-26-benzyl-5-[(2S)-butan-2-yl]-20-[2-(5-chloro-2-fluorophenyl)ethyl]-14-[(4-chlorophenyl)methyl]-1,2,7,10,13,16,25,28,32-nonamethyl-23,29-bis(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-3,6,9,12,15,18,21,24,27,34-decone has a molecular weight of 1293.46 g/mol, XLogP of 5.23, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S,14S,20S,23S,26S,29S,32R)-26-benzyl-5-[(2S)-butan-2-yl]-20-[2-(5-chloro-2-fluorophenyl)ethyl]-14-[(4-chlorophenyl)methyl]-1,2,7,10,13,16,25,28,32-nonamethyl-23,29-bis(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-3,6,9,12,15,18,21,24,27,34-decone is sourced from PubChem (CID 164996851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).