(3S,6R,9S,12R,15S,18R,21S,24R)-6-benzyl-18-[(4-methoxyphenyl)methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone

C53H78N4O13 — CID 122595071

About (3S,6R,9S,12R,15S,18R,21S,24R)-6-benzyl-18-[(4-methoxyphenyl)methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(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)-6-benzyl-18-[(4-methoxyphenyl)methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone (PubChem CID 122595071) has the molecular formula C53H78N4O13 and a molecular weight of 979.22 g/mol. Its IUPAC name is (3S,6R,9S,12R,15S,18R,21S,24R)-6-benzyl-18-[(4-methoxyphenyl)methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(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)-6-benzyl-18-[(4-methoxyphenyl)methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone
• PubChem CID: 122595071
• Molecular Formula: C53H78N4O13
• Molecular Weight: 979.22 g/mol
• Exact Mass: 978.56
• IUPAC Name: (3S,6R,9S,12R,15S,18R,21S,24R)-6-benzyl-18-[(4-methoxyphenyl)methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone
• SMILES: COc1ccc(C[C@H]2OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](Cc3ccccc3)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)OC(=O)[C@H](CC(C)C)N(C)C2=O)cc1
• InChI: InChI=1S/C53H78N4O13/c1-31(2)25-40-50(62)67-36(10)47(59)55(12)43(28-34(7)8)53(65)70-45(30-38-21-23-39(66-15)24-22-38)49(61)57(14)41(26-32(3)4)51(63)68-35(9)46(58)54(11)42(27-33(5)6)52(64)69-44(48(60)56(40)13)29-37-19-17-16-18-20-37/h16-24,31-36,40-45H,25-30H2,1-15H3/t35-,36-,40+,41+,42+,43+,44-,45-/m1/s1
• InChIKey: FMEVJILCFSHATB-BKACTTJHSA-N
• XLogP: 5.67
• TPSA: 195.67 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	979.22
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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)-6-benzyl-18-[(4-methoxyphenyl)methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(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)-6-benzyl-18-[(4-methoxyphenyl)methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone (CID 122595071) is (3S,6R,9S,12R,15S,18R,21S,24R)-6-benzyl-18-[(4-methoxyphenyl)methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(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)-6-benzyl-18-[(4-methoxyphenyl)methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(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)-6-benzyl-18-[(4-methoxyphenyl)methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone is COc1ccc(C[C@H]2OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](Cc3ccccc3)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)OC(=O)[C@H](CC(C)C)N(C)C2=O)cc1.

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

The InChIKey is FMEVJILCFSHATB-BKACTTJHSA-N. The full InChI is InChI=1S/C53H78N4O13/c1-31(2)25-40-50(62)67-36(10)47(59)55(12)43(28-34(7)8)53(65)70-45(30-38-21-23-39(66-15)24-22-38)49(61)57(14)41(26-32(3)4)51(63)68-35(9)46(58)54(11)42(27-33(5)6)52(64)69-44(48(60)56(40)13)29-37-19-17-16-18-20-37/h16-24,31-36,40-45H,25-30H2,1-15H3/t35-,36-,40+,41+,42+,43+,44-,45-/m1/s1.

What are the key properties of (3S,6R,9S,12R,15S,18R,21S,24R)-6-benzyl-18-[(4-methoxyphenyl)methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(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)-6-benzyl-18-[(4-methoxyphenyl)methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(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 979.22 g/mol, XLogP of 5.67, 13 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R,9S,12R,15S,18R,21S,24R)-6-benzyl-18-[(4-methoxyphenyl)methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(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 122595071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).