6-benzyl-12,21,24-tri(butan-2-yl)-15-(2-hydroxypropan-2-yl)-4,9,10,16,22-pentamethyl-18-(2-methylpropyl)-3-[(3-pyridin-3-ylphenyl)methyl]-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.2.1]triacontane-2,5,8,11,14,17,20,23,26-nonone

C64H93N9O11 — CID 123577006

About 6-benzyl-12,21,24-tri(butan-2-yl)-15-(2-hydroxypropan-2-yl)-4,9,10,16,22-pentamethyl-18-(2-methylpropyl)-3-[(3-pyridin-3-ylphenyl)methyl]-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.2.1]triacontane-2,5,8,11,14,17,20,23,26-nonone

6-benzyl-12,21,24-tri(butan-2-yl)-15-(2-hydroxypropan-2-yl)-4,9,10,16,22-pentamethyl-18-(2-methylpropyl)-3-[(3-pyridin-3-ylphenyl)methyl]-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.2.1]triacontane-2,5,8,11,14,17,20,23,26-nonone (PubChem CID 123577006) has the molecular formula C64H93N9O11 and a molecular weight of 1164.50 g/mol. Its IUPAC name is 6-benzyl-12,21,24-tri(butan-2-yl)-15-(2-hydroxypropan-2-yl)-4,9,10,16,22-pentamethyl-18-(2-methylpropyl)-3-[(3-pyridin-3-ylphenyl)methyl]-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.2.1]triacontane-2,5,8,11,14,17,20,23,26-nonone.

Molecular Properties

• Compound Name: 6-benzyl-12,21,24-tri(butan-2-yl)-15-(2-hydroxypropan-2-yl)-4,9,10,16,22-pentamethyl-18-(2-methylpropyl)-3-[(3-pyridin-3-ylphenyl)methyl]-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.2.1]triacontane-2,5,8,11,14,17,20,23,26-nonone
• PubChem CID: 123577006
• Molecular Formula: C64H93N9O11
• Molecular Weight: 1164.50 g/mol
• Exact Mass: 1163.70
• IUPAC Name: 6-benzyl-12,21,24-tri(butan-2-yl)-15-(2-hydroxypropan-2-yl)-4,9,10,16,22-pentamethyl-18-(2-methylpropyl)-3-[(3-pyridin-3-ylphenyl)methyl]-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.2.1]triacontane-2,5,8,11,14,17,20,23,26-nonone
• SMILES: CCC(C)C1NC(=O)C2CCN(C2)C(=O)C(Cc2cccc(-c3cccnc3)c2)N(C)C(=O)C(Cc2ccccc2)NC(=O)C(C)N(C)C(=O)C(C(C)CC)OC(=O)C(C(C)(C)O)N(C)C(=O)C(CC(C)C)NC(=O)C(C(C)CC)N(C)C1=O
• InChI: InChI=1S/C64H93N9O11/c1-16-39(6)51-61(80)71(14)52(40(7)17-2)57(76)67-48(32-38(4)5)59(78)72(15)54(64(10,11)83)63(82)84-53(41(8)18-3)62(81)69(12)42(9)55(74)66-49(34-43-24-20-19-21-25-43)58(77)70(13)50(60(79)73-31-29-47(37-73)56(75)68-51)35-44-26-22-27-45(33-44)46-28-23-30-65-36-46/h19-28,30,33,36,38-42,47-54,83H,16-18,29,31-32,34-35,37H2,1-15H3,(H,66,74)(H,67,76)(H,68,75)
• InChIKey: YFSFWKKVLDUECL-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 248.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1164.50
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-12,21,24-tri(butan-2-yl)-15-(2-hydroxypropan-2-yl)-4,9,10,16,22-pentamethyl-18-(2-methylpropyl)-3-[(3-pyridin-3-ylphenyl)methyl]-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.2.1]triacontane-2,5,8,11,14,17,20,23,26-nonone?

The IUPAC name of 6-benzyl-12,21,24-tri(butan-2-yl)-15-(2-hydroxypropan-2-yl)-4,9,10,16,22-pentamethyl-18-(2-methylpropyl)-3-[(3-pyridin-3-ylphenyl)methyl]-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.2.1]triacontane-2,5,8,11,14,17,20,23,26-nonone (CID 123577006) is 6-benzyl-12,21,24-tri(butan-2-yl)-15-(2-hydroxypropan-2-yl)-4,9,10,16,22-pentamethyl-18-(2-methylpropyl)-3-[(3-pyridin-3-ylphenyl)methyl]-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.2.1]triacontane-2,5,8,11,14,17,20,23,26-nonone.

What is the SMILES notation for 6-benzyl-12,21,24-tri(butan-2-yl)-15-(2-hydroxypropan-2-yl)-4,9,10,16,22-pentamethyl-18-(2-methylpropyl)-3-[(3-pyridin-3-ylphenyl)methyl]-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.2.1]triacontane-2,5,8,11,14,17,20,23,26-nonone?

The canonical SMILES for 6-benzyl-12,21,24-tri(butan-2-yl)-15-(2-hydroxypropan-2-yl)-4,9,10,16,22-pentamethyl-18-(2-methylpropyl)-3-[(3-pyridin-3-ylphenyl)methyl]-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.2.1]triacontane-2,5,8,11,14,17,20,23,26-nonone is CCC(C)C1NC(=O)C2CCN(C2)C(=O)C(Cc2cccc(-c3cccnc3)c2)N(C)C(=O)C(Cc2ccccc2)NC(=O)C(C)N(C)C(=O)C(C(C)CC)OC(=O)C(C(C)(C)O)N(C)C(=O)C(CC(C)C)NC(=O)C(C(C)CC)N(C)C1=O.

What is the InChIKey of 6-benzyl-12,21,24-tri(butan-2-yl)-15-(2-hydroxypropan-2-yl)-4,9,10,16,22-pentamethyl-18-(2-methylpropyl)-3-[(3-pyridin-3-ylphenyl)methyl]-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.2.1]triacontane-2,5,8,11,14,17,20,23,26-nonone?

The InChIKey is YFSFWKKVLDUECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H93N9O11/c1-16-39(6)51-61(80)71(14)52(40(7)17-2)57(76)67-48(32-38(4)5)59(78)72(15)54(64(10,11)83)63(82)84-53(41(8)18-3)62(81)69(12)42(9)55(74)66-49(34-43-24-20-19-21-25-43)58(77)70(13)50(60(79)73-31-29-47(37-73)56(75)68-51)35-44-26-22-27-45(33-44)46-28-23-30-65-36-46/h19-28,30,33,36,38-42,47-54,83H,16-18,29,31-32,34-35,37H2,1-15H3,(H,66,74)(H,67,76)(H,68,75).

What are the key properties of 6-benzyl-12,21,24-tri(butan-2-yl)-15-(2-hydroxypropan-2-yl)-4,9,10,16,22-pentamethyl-18-(2-methylpropyl)-3-[(3-pyridin-3-ylphenyl)methyl]-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.2.1]triacontane-2,5,8,11,14,17,20,23,26-nonone?

6-benzyl-12,21,24-tri(butan-2-yl)-15-(2-hydroxypropan-2-yl)-4,9,10,16,22-pentamethyl-18-(2-methylpropyl)-3-[(3-pyridin-3-ylphenyl)methyl]-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.2.1]triacontane-2,5,8,11,14,17,20,23,26-nonone has a molecular weight of 1164.50 g/mol, XLogP of 5.05, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-benzyl-12,21,24-tri(butan-2-yl)-15-(2-hydroxypropan-2-yl)-4,9,10,16,22-pentamethyl-18-(2-methylpropyl)-3-[(3-pyridin-3-ylphenyl)methyl]-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.2.1]triacontane-2,5,8,11,14,17,20,23,26-nonone is sourced from PubChem (CID 123577006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).