(3S,6R,9S,12R,15S,18R,21S,24R)-6-benzyl-18-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]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

C58H84N6O12 — CID 154696139

About (3S,6R,9S,12R,15S,18R,21S,24R)-6-benzyl-18-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]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-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]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 154696139) has the molecular formula C58H84N6O12 and a molecular weight of 1057.34 g/mol. Its IUPAC name is (3S,6R,9S,12R,15S,18R,21S,24R)-6-benzyl-18-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]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-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]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: 154696139
• Molecular Formula: C58H84N6O12
• Molecular Weight: 1057.34 g/mol
• Exact Mass: 1056.61
• IUPAC Name: (3S,6R,9S,12R,15S,18R,21S,24R)-6-benzyl-18-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]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: Cc1cc(C)n(Cc2ccc(C[C@H]3OC(=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](Cc4ccccc4)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)OC(=O)[C@H](CC(C)C)N(C)C3=O)cc2)n1
• InChI: InChI=1S/C58H84N6O12/c1-34(2)26-45-55(69)73-41(12)52(66)61(14)48(29-37(7)8)58(72)76-50(32-43-22-24-44(25-23-43)33-64-39(10)30-38(9)59-64)54(68)63(16)46(27-35(3)4)56(70)74-40(11)51(65)60(13)47(28-36(5)6)57(71)75-49(53(67)62(45)15)31-42-20-18-17-19-21-42/h17-25,30,34-37,40-41,45-50H,26-29,31-33H2,1-16H3/t40-,41-,45+,46+,47+,48+,49-,50-/m1/s1
• InChIKey: FITDIIMVFGIAFP-JFWOQSJCSA-N
• XLogP: 6.53
• TPSA: 204.26 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1057.34
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]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-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]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 154696139) is (3S,6R,9S,12R,15S,18R,21S,24R)-6-benzyl-18-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]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-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]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-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]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 Cc1cc(C)n(Cc2ccc(C[C@H]3OC(=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](Cc4ccccc4)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)OC(=O)[C@H](CC(C)C)N(C)C3=O)cc2)n1.

What is the InChIKey of (3S,6R,9S,12R,15S,18R,21S,24R)-6-benzyl-18-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]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 FITDIIMVFGIAFP-JFWOQSJCSA-N. The full InChI is InChI=1S/C58H84N6O12/c1-34(2)26-45-55(69)73-41(12)52(66)61(14)48(29-37(7)8)58(72)76-50(32-43-22-24-44(25-23-43)33-64-39(10)30-38(9)59-64)54(68)63(16)46(27-35(3)4)56(70)74-40(11)51(65)60(13)47(28-36(5)6)57(71)75-49(53(67)62(45)15)31-42-20-18-17-19-21-42/h17-25,30,34-37,40-41,45-50H,26-29,31-33H2,1-16H3/t40-,41-,45+,46+,47+,48+,49-,50-/m1/s1.

What are the key properties of (3S,6R,9S,12R,15S,18R,21S,24R)-6-benzyl-18-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]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-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]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 1057.34 g/mol, XLogP of 6.53, 14 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R,9S,12R,15S,18R,21S,24R)-6-benzyl-18-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]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 154696139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).