9-benzyl-3-(hydroxymethyl)-28-(1H-indol-3-ylmethyl)-4,8,10,12,16,22,23,29-octamethyl-6-(2-methylpropyl)-15,25-di(propan-2-yl)-1,4,7,10,13,16,20,23,26,29-decazabicyclo[29.4.0]pentatriacontane-2,5,11,14,17,21,24,27,30-nonone

C60H91N11O10 — CID 167619907

About 9-benzyl-3-(hydroxymethyl)-28-(1H-indol-3-ylmethyl)-4,8,10,12,16,22,23,29-octamethyl-6-(2-methylpropyl)-15,25-di(propan-2-yl)-1,4,7,10,13,16,20,23,26,29-decazabicyclo[29.4.0]pentatriacontane-2,5,11,14,17,21,24,27,30-nonone

9-benzyl-3-(hydroxymethyl)-28-(1H-indol-3-ylmethyl)-4,8,10,12,16,22,23,29-octamethyl-6-(2-methylpropyl)-15,25-di(propan-2-yl)-1,4,7,10,13,16,20,23,26,29-decazabicyclo[29.4.0]pentatriacontane-2,5,11,14,17,21,24,27,30-nonone (PubChem CID 167619907) has the molecular formula C60H91N11O10 and a molecular weight of 1126.45 g/mol. Its IUPAC name is 9-benzyl-3-(hydroxymethyl)-28-(1H-indol-3-ylmethyl)-4,8,10,12,16,22,23,29-octamethyl-6-(2-methylpropyl)-15,25-di(propan-2-yl)-1,4,7,10,13,16,20,23,26,29-decazabicyclo[29.4.0]pentatriacontane-2,5,11,14,17,21,24,27,30-nonone.

Molecular Properties

• Compound Name: 9-benzyl-3-(hydroxymethyl)-28-(1H-indol-3-ylmethyl)-4,8,10,12,16,22,23,29-octamethyl-6-(2-methylpropyl)-15,25-di(propan-2-yl)-1,4,7,10,13,16,20,23,26,29-decazabicyclo[29.4.0]pentatriacontane-2,5,11,14,17,21,24,27,30-nonone
• PubChem CID: 167619907
• Molecular Formula: C60H91N11O10
• Molecular Weight: 1126.45 g/mol
• Exact Mass: 1125.70
• IUPAC Name: 9-benzyl-3-(hydroxymethyl)-28-(1H-indol-3-ylmethyl)-4,8,10,12,16,22,23,29-octamethyl-6-(2-methylpropyl)-15,25-di(propan-2-yl)-1,4,7,10,13,16,20,23,26,29-decazabicyclo[29.4.0]pentatriacontane-2,5,11,14,17,21,24,27,30-nonone
• SMILES: CC(C)CC1NC(C)C(Cc2ccccc2)N(C)C(=O)C(C)NC(=O)C(C(C)C)N(C)C(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)C)NC(=O)C(Cc2c[nH]c3ccccc23)N(C)C(=O)C2CCCCN2C(=O)C(CO)N(C)C1=O
• InChI: InChI=1S/C60H91N11O10/c1-35(2)30-45-57(78)69(13)49(34-72)59(80)71-29-21-20-26-46(71)58(79)68(12)48(32-42-33-62-44-25-19-18-24-43(42)44)54(75)65-51(36(3)4)60(81)66(10)40(9)53(74)61-28-27-50(73)70(14)52(37(5)6)55(76)64-39(8)56(77)67(11)47(38(7)63-45)31-41-22-16-15-17-23-41/h15-19,22-25,33,35-40,45-49,51-52,62-63,72H,20-21,26-32,34H2,1-14H3,(H,61,74)(H,64,76)(H,65,75)
• InChIKey: BLQXDZQNJCGOSO-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 257.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1126.45
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-3-(hydroxymethyl)-28-(1H-indol-3-ylmethyl)-4,8,10,12,16,22,23,29-octamethyl-6-(2-methylpropyl)-15,25-di(propan-2-yl)-1,4,7,10,13,16,20,23,26,29-decazabicyclo[29.4.0]pentatriacontane-2,5,11,14,17,21,24,27,30-nonone?

The IUPAC name of 9-benzyl-3-(hydroxymethyl)-28-(1H-indol-3-ylmethyl)-4,8,10,12,16,22,23,29-octamethyl-6-(2-methylpropyl)-15,25-di(propan-2-yl)-1,4,7,10,13,16,20,23,26,29-decazabicyclo[29.4.0]pentatriacontane-2,5,11,14,17,21,24,27,30-nonone (CID 167619907) is 9-benzyl-3-(hydroxymethyl)-28-(1H-indol-3-ylmethyl)-4,8,10,12,16,22,23,29-octamethyl-6-(2-methylpropyl)-15,25-di(propan-2-yl)-1,4,7,10,13,16,20,23,26,29-decazabicyclo[29.4.0]pentatriacontane-2,5,11,14,17,21,24,27,30-nonone.

What is the SMILES notation for 9-benzyl-3-(hydroxymethyl)-28-(1H-indol-3-ylmethyl)-4,8,10,12,16,22,23,29-octamethyl-6-(2-methylpropyl)-15,25-di(propan-2-yl)-1,4,7,10,13,16,20,23,26,29-decazabicyclo[29.4.0]pentatriacontane-2,5,11,14,17,21,24,27,30-nonone?

The canonical SMILES for 9-benzyl-3-(hydroxymethyl)-28-(1H-indol-3-ylmethyl)-4,8,10,12,16,22,23,29-octamethyl-6-(2-methylpropyl)-15,25-di(propan-2-yl)-1,4,7,10,13,16,20,23,26,29-decazabicyclo[29.4.0]pentatriacontane-2,5,11,14,17,21,24,27,30-nonone is CC(C)CC1NC(C)C(Cc2ccccc2)N(C)C(=O)C(C)NC(=O)C(C(C)C)N(C)C(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)C)NC(=O)C(Cc2c[nH]c3ccccc23)N(C)C(=O)C2CCCCN2C(=O)C(CO)N(C)C1=O.

What is the InChIKey of 9-benzyl-3-(hydroxymethyl)-28-(1H-indol-3-ylmethyl)-4,8,10,12,16,22,23,29-octamethyl-6-(2-methylpropyl)-15,25-di(propan-2-yl)-1,4,7,10,13,16,20,23,26,29-decazabicyclo[29.4.0]pentatriacontane-2,5,11,14,17,21,24,27,30-nonone?

The InChIKey is BLQXDZQNJCGOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H91N11O10/c1-35(2)30-45-57(78)69(13)49(34-72)59(80)71-29-21-20-26-46(71)58(79)68(12)48(32-42-33-62-44-25-19-18-24-43(42)44)54(75)65-51(36(3)4)60(81)66(10)40(9)53(74)61-28-27-50(73)70(14)52(37(5)6)55(76)64-39(8)56(77)67(11)47(38(7)63-45)31-41-22-16-15-17-23-41/h15-19,22-25,33,35-40,45-49,51-52,62-63,72H,20-21,26-32,34H2,1-14H3,(H,61,74)(H,64,76)(H,65,75).

What are the key properties of 9-benzyl-3-(hydroxymethyl)-28-(1H-indol-3-ylmethyl)-4,8,10,12,16,22,23,29-octamethyl-6-(2-methylpropyl)-15,25-di(propan-2-yl)-1,4,7,10,13,16,20,23,26,29-decazabicyclo[29.4.0]pentatriacontane-2,5,11,14,17,21,24,27,30-nonone?

9-benzyl-3-(hydroxymethyl)-28-(1H-indol-3-ylmethyl)-4,8,10,12,16,22,23,29-octamethyl-6-(2-methylpropyl)-15,25-di(propan-2-yl)-1,4,7,10,13,16,20,23,26,29-decazabicyclo[29.4.0]pentatriacontane-2,5,11,14,17,21,24,27,30-nonone has a molecular weight of 1126.45 g/mol, XLogP of 2.70, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 9-benzyl-3-(hydroxymethyl)-28-(1H-indol-3-ylmethyl)-4,8,10,12,16,22,23,29-octamethyl-6-(2-methylpropyl)-15,25-di(propan-2-yl)-1,4,7,10,13,16,20,23,26,29-decazabicyclo[29.4.0]pentatriacontane-2,5,11,14,17,21,24,27,30-nonone is sourced from PubChem (CID 167619907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).