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;9,28-dibenzyl-3-(hydroxymethyl)-4,8,10,12,16,22,29-heptamethyl-6-(2-methylpropyl)-15,25-di(propan-2-yl)-1,4,7,10,13,16,20,26,29-nonazabicyclo[29.4.0]pentatriacontane-2,5,11,14,17,21,24,27,30-nonone

C118H180N20O20 — CID 167619905

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;9,28-dibenzyl-3-(hydroxymethyl)-4,8,10,12,16,22,29-heptamethyl-6-(2-methylpropyl)-15,25-di(propan-2-yl)-1,4,7,10,13,16,20,26,29-nonazabicyclo[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;9,28-dibenzyl-3-(hydroxymethyl)-4,8,10,12,16,22,29-heptamethyl-6-(2-methylpropyl)-15,25-di(propan-2-yl)-1,4,7,10,13,16,20,26,29-nonazabicyclo[29.4.0]pentatriacontane-2,5,11,14,17,21,24,27,30-nonone (PubChem CID 167619905) has the molecular formula C118H180N20O20 and a molecular weight of 2198.86 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;9,28-dibenzyl-3-(hydroxymethyl)-4,8,10,12,16,22,29-heptamethyl-6-(2-methylpropyl)-15,25-di(propan-2-yl)-1,4,7,10,13,16,20,26,29-nonazabicyclo[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;9,28-dibenzyl-3-(hydroxymethyl)-4,8,10,12,16,22,29-heptamethyl-6-(2-methylpropyl)-15,25-di(propan-2-yl)-1,4,7,10,13,16,20,26,29-nonazabicyclo[29.4.0]pentatriacontane-2,5,11,14,17,21,24,27,30-nonone
• PubChem CID: 167619905
• Molecular Formula: C118H180N20O20
• Molecular Weight: 2198.86 g/mol
• Exact Mass: 2197.37
• 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;9,28-dibenzyl-3-(hydroxymethyl)-4,8,10,12,16,22,29-heptamethyl-6-(2-methylpropyl)-15,25-di(propan-2-yl)-1,4,7,10,13,16,20,26,29-nonazabicyclo[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)CC(=O)C(C(C)C)NC(=O)C(Cc2ccccc2)N(C)C(=O)C2CCCCN2C(=O)C(CO)N(C)C1=O.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.C58H89N9O10/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;1-35(2)30-43-56(75)65(12)47(34-68)58(77)67-29-21-20-26-44(67)57(76)64(11)46(33-42-24-18-15-19-25-42)53(72)62-50(36(3)4)48(69)31-38(7)52(71)59-28-27-49(70)66(13)51(37(5)6)54(73)61-40(9)55(74)63(10)45(39(8)60-43)32-41-22-16-14-17-23-41/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);14-19,22-25,35-40,43-47,50-51,60,68H,20-21,26-34H2,1-13H3,(H,59,71)(H,61,73)(H,62,72)
• InChIKey: MHEKZTRTNXDOFC-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 495.39 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2198.86
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	22

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;9,28-dibenzyl-3-(hydroxymethyl)-4,8,10,12,16,22,29-heptamethyl-6-(2-methylpropyl)-15,25-di(propan-2-yl)-1,4,7,10,13,16,20,26,29-nonazabicyclo[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;9,28-dibenzyl-3-(hydroxymethyl)-4,8,10,12,16,22,29-heptamethyl-6-(2-methylpropyl)-15,25-di(propan-2-yl)-1,4,7,10,13,16,20,26,29-nonazabicyclo[29.4.0]pentatriacontane-2,5,11,14,17,21,24,27,30-nonone (CID 167619905) 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;9,28-dibenzyl-3-(hydroxymethyl)-4,8,10,12,16,22,29-heptamethyl-6-(2-methylpropyl)-15,25-di(propan-2-yl)-1,4,7,10,13,16,20,26,29-nonazabicyclo[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;9,28-dibenzyl-3-(hydroxymethyl)-4,8,10,12,16,22,29-heptamethyl-6-(2-methylpropyl)-15,25-di(propan-2-yl)-1,4,7,10,13,16,20,26,29-nonazabicyclo[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;9,28-dibenzyl-3-(hydroxymethyl)-4,8,10,12,16,22,29-heptamethyl-6-(2-methylpropyl)-15,25-di(propan-2-yl)-1,4,7,10,13,16,20,26,29-nonazabicyclo[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)CC(=O)C(C(C)C)NC(=O)C(Cc2ccccc2)N(C)C(=O)C2CCCCN2C(=O)C(CO)N(C)C1=O.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;9,28-dibenzyl-3-(hydroxymethyl)-4,8,10,12,16,22,29-heptamethyl-6-(2-methylpropyl)-15,25-di(propan-2-yl)-1,4,7,10,13,16,20,26,29-nonazabicyclo[29.4.0]pentatriacontane-2,5,11,14,17,21,24,27,30-nonone?

The InChIKey is MHEKZTRTNXDOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H91N11O10.C58H89N9O10/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;1-35(2)30-43-56(75)65(12)47(34-68)58(77)67-29-21-20-26-44(67)57(76)64(11)46(33-42-24-18-15-19-25-42)53(72)62-50(36(3)4)48(69)31-38(7)52(71)59-28-27-49(70)66(13)51(37(5)6)54(73)61-40(9)55(74)63(10)45(39(8)60-43)32-41-22-16-14-17-23-41/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);14-19,22-25,35-40,43-47,50-51,60,68H,20-21,26-34H2,1-13H3,(H,59,71)(H,61,73)(H,62,72).

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;9,28-dibenzyl-3-(hydroxymethyl)-4,8,10,12,16,22,29-heptamethyl-6-(2-methylpropyl)-15,25-di(propan-2-yl)-1,4,7,10,13,16,20,26,29-nonazabicyclo[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;9,28-dibenzyl-3-(hydroxymethyl)-4,8,10,12,16,22,29-heptamethyl-6-(2-methylpropyl)-15,25-di(propan-2-yl)-1,4,7,10,13,16,20,26,29-nonazabicyclo[29.4.0]pentatriacontane-2,5,11,14,17,21,24,27,30-nonone has a molecular weight of 2198.86 g/mol, XLogP of 5.66, 18 rotatable bonds, 11 hydrogen bond donors, and 22 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;9,28-dibenzyl-3-(hydroxymethyl)-4,8,10,12,16,22,29-heptamethyl-6-(2-methylpropyl)-15,25-di(propan-2-yl)-1,4,7,10,13,16,20,26,29-nonazabicyclo[29.4.0]pentatriacontane-2,5,11,14,17,21,24,27,30-nonone is sourced from PubChem (CID 167619905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).