9,28-dibenzyl-3-(hydroxymethyl)-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

C58H90N10O10 — CID 167531777

About 9,28-dibenzyl-3-(hydroxymethyl)-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)-4,8,10,12,16,22,23,29-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 167531777) has the molecular formula C58H90N10O10 and a molecular weight of 1087.42 g/mol. Its IUPAC name is 9,28-dibenzyl-3-(hydroxymethyl)-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: 9,28-dibenzyl-3-(hydroxymethyl)-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: 167531777
• Molecular Formula: C58H90N10O10
• Molecular Weight: 1087.42 g/mol
• Exact Mass: 1086.68
• IUPAC Name: 9,28-dibenzyl-3-(hydroxymethyl)-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(Cc2ccccc2)N(C)C(=O)C2CCCCN2C(=O)C(CO)N(C)C1=O
• InChI: InChI=1S/C58H90N10O10/c1-35(2)31-43-55(75)66(13)47(34-69)57(77)68-30-22-21-27-44(68)56(76)65(12)46(33-42-25-19-16-20-26-42)52(72)62-49(36(3)4)58(78)63(10)40(9)51(71)59-29-28-48(70)67(14)50(37(5)6)53(73)61-39(8)54(74)64(11)45(38(7)60-43)32-41-23-17-15-18-24-41/h15-20,23-26,35-40,43-47,49-50,60,69H,21-22,27-34H2,1-14H3,(H,59,71)(H,61,73)(H,62,72)
• InChIKey: FSLBLZFLOUCKHH-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 241.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1087.42
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 9,28-dibenzyl-3-(hydroxymethyl)-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 9,28-dibenzyl-3-(hydroxymethyl)-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 167531777) is 9,28-dibenzyl-3-(hydroxymethyl)-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 9,28-dibenzyl-3-(hydroxymethyl)-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 9,28-dibenzyl-3-(hydroxymethyl)-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(Cc2ccccc2)N(C)C(=O)C2CCCCN2C(=O)C(CO)N(C)C1=O.

What is the InChIKey of 9,28-dibenzyl-3-(hydroxymethyl)-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 FSLBLZFLOUCKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H90N10O10/c1-35(2)31-43-55(75)66(13)47(34-69)57(77)68-30-22-21-27-44(68)56(76)65(12)46(33-42-25-19-16-20-26-42)52(72)62-49(36(3)4)58(78)63(10)40(9)51(71)59-29-28-48(70)67(14)50(37(5)6)53(73)61-39(8)54(74)64(11)45(38(7)60-43)32-41-23-17-15-18-24-41/h15-20,23-26,35-40,43-47,49-50,60,69H,21-22,27-34H2,1-14H3,(H,59,71)(H,61,73)(H,62,72).

What are the key properties of 9,28-dibenzyl-3-(hydroxymethyl)-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)-4,8,10,12,16,22,23,29-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 1087.42 g/mol, XLogP of 2.21, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 9,28-dibenzyl-3-(hydroxymethyl)-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 167531777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).