(3S,6R,9S,12R,15S,18R,21S,24R)-12,24-dibenzyl-4,6,10,16,18,22-hexamethyl-3-(3-methylbutyl)-9,15,21-tris(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone

C53H78N4O12 — CID 126498875

About (3S,6R,9S,12R,15S,18R,21S,24R)-12,24-dibenzyl-4,6,10,16,18,22-hexamethyl-3-(3-methylbutyl)-9,15,21-tris(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone

(3S,6R,9S,12R,15S,18R,21S,24R)-12,24-dibenzyl-4,6,10,16,18,22-hexamethyl-3-(3-methylbutyl)-9,15,21-tris(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone (PubChem CID 126498875) has the molecular formula C53H78N4O12 and a molecular weight of 963.22 g/mol. Its IUPAC name is (3S,6R,9S,12R,15S,18R,21S,24R)-12,24-dibenzyl-4,6,10,16,18,22-hexamethyl-3-(3-methylbutyl)-9,15,21-tris(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone.

Molecular Properties

• Compound Name: (3S,6R,9S,12R,15S,18R,21S,24R)-12,24-dibenzyl-4,6,10,16,18,22-hexamethyl-3-(3-methylbutyl)-9,15,21-tris(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone
• PubChem CID: 126498875
• Molecular Formula: C53H78N4O12
• Molecular Weight: 963.22 g/mol
• Exact Mass: 962.56
• IUPAC Name: (3S,6R,9S,12R,15S,18R,21S,24R)-12,24-dibenzyl-4,6,10,16,18,22-hexamethyl-3-(3-methylbutyl)-9,15,21-tris(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone
• SMILES: CC(C)CC[C@H]1C(=O)O[C@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C
• InChI: InChI=1S/C53H78N4O12/c1-32(2)25-26-40-50(62)68-44(30-38-21-17-15-18-22-38)48(60)56(13)42(28-34(5)6)52(64)67-37(10)47(59)55(12)43(29-35(7)8)53(65)69-45(31-39-23-19-16-20-24-39)49(61)57(14)41(27-33(3)4)51(63)66-36(9)46(58)54(40)11/h15-24,32-37,40-45H,25-31H2,1-14H3/t36-,37-,40+,41+,42+,43+,44-,45-/m1/s1
• InChIKey: JUGGOOBLWBKSJA-GVWQZIBTSA-N
• XLogP: 6.05
• TPSA: 186.44 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	963.22
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,6R,9S,12R,15S,18R,21S,24R)-12,24-dibenzyl-4,6,10,16,18,22-hexamethyl-3-(3-methylbutyl)-9,15,21-tris(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone?

The IUPAC name of (3S,6R,9S,12R,15S,18R,21S,24R)-12,24-dibenzyl-4,6,10,16,18,22-hexamethyl-3-(3-methylbutyl)-9,15,21-tris(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone (CID 126498875) is (3S,6R,9S,12R,15S,18R,21S,24R)-12,24-dibenzyl-4,6,10,16,18,22-hexamethyl-3-(3-methylbutyl)-9,15,21-tris(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone.

What is the SMILES notation for (3S,6R,9S,12R,15S,18R,21S,24R)-12,24-dibenzyl-4,6,10,16,18,22-hexamethyl-3-(3-methylbutyl)-9,15,21-tris(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone?

The canonical SMILES for (3S,6R,9S,12R,15S,18R,21S,24R)-12,24-dibenzyl-4,6,10,16,18,22-hexamethyl-3-(3-methylbutyl)-9,15,21-tris(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone is CC(C)CC[C@H]1C(=O)O[C@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C.

What is the InChIKey of (3S,6R,9S,12R,15S,18R,21S,24R)-12,24-dibenzyl-4,6,10,16,18,22-hexamethyl-3-(3-methylbutyl)-9,15,21-tris(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone?

The InChIKey is JUGGOOBLWBKSJA-GVWQZIBTSA-N. The full InChI is InChI=1S/C53H78N4O12/c1-32(2)25-26-40-50(62)68-44(30-38-21-17-15-18-22-38)48(60)56(13)42(28-34(5)6)52(64)67-37(10)47(59)55(12)43(29-35(7)8)53(65)69-45(31-39-23-19-16-20-24-39)49(61)57(14)41(27-33(3)4)51(63)66-36(9)46(58)54(40)11/h15-24,32-37,40-45H,25-31H2,1-14H3/t36-,37-,40+,41+,42+,43+,44-,45-/m1/s1.

What are the key properties of (3S,6R,9S,12R,15S,18R,21S,24R)-12,24-dibenzyl-4,6,10,16,18,22-hexamethyl-3-(3-methylbutyl)-9,15,21-tris(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone?

(3S,6R,9S,12R,15S,18R,21S,24R)-12,24-dibenzyl-4,6,10,16,18,22-hexamethyl-3-(3-methylbutyl)-9,15,21-tris(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone has a molecular weight of 963.22 g/mol, XLogP of 6.05, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R,9S,12R,15S,18R,21S,24R)-12,24-dibenzyl-4,6,10,16,18,22-hexamethyl-3-(3-methylbutyl)-9,15,21-tris(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone is sourced from PubChem (CID 126498875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).