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

C60H89N7O12 — CID 154696292

About (3S,6R,9S,12R,15S,18R,21S,24R)-6-[[4-[(4-amino-3,5-diethylpyrazol-1-yl)methyl]phenyl]methyl]-18-benzyl-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-[[4-[(4-amino-3,5-diethylpyrazol-1-yl)methyl]phenyl]methyl]-18-benzyl-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 154696292) has the molecular formula C60H89N7O12 and a molecular weight of 1100.41 g/mol. Its IUPAC name is (3S,6R,9S,12R,15S,18R,21S,24R)-6-[[4-[(4-amino-3,5-diethylpyrazol-1-yl)methyl]phenyl]methyl]-18-benzyl-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-[[4-[(4-amino-3,5-diethylpyrazol-1-yl)methyl]phenyl]methyl]-18-benzyl-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: 154696292
• Molecular Formula: C60H89N7O12
• Molecular Weight: 1100.41 g/mol
• Exact Mass: 1099.66
• IUPAC Name: (3S,6R,9S,12R,15S,18R,21S,24R)-6-[[4-[(4-amino-3,5-diethylpyrazol-1-yl)methyl]phenyl]methyl]-18-benzyl-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: CCc1nn(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)c(CC)c1N
• InChI: InChI=1S/C60H89N7O12/c1-17-44-52(61)45(18-2)67(62-44)34-43-26-24-42(25-27-43)33-51-56(71)66(16)47(29-36(5)6)58(73)77-39(11)53(68)63(13)48(30-37(7)8)59(74)78-50(32-41-22-20-19-21-23-41)55(70)65(15)46(28-35(3)4)57(72)76-40(12)54(69)64(14)49(31-38(9)10)60(75)79-51/h19-27,35-40,46-51H,17-18,28-34,61H2,1-16H3/t39-,40-,46+,47+,48+,49+,50-,51-/m1/s1
• InChIKey: YEYVMXJNDATRDD-NHCPJXCDSA-N
• XLogP: 6.62
• TPSA: 230.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1100.41
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

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-[[4-[(4-amino-3,5-diethylpyrazol-1-yl)methyl]phenyl]methyl]-18-benzyl-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-[[4-[(4-amino-3,5-diethylpyrazol-1-yl)methyl]phenyl]methyl]-18-benzyl-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 154696292) is (3S,6R,9S,12R,15S,18R,21S,24R)-6-[[4-[(4-amino-3,5-diethylpyrazol-1-yl)methyl]phenyl]methyl]-18-benzyl-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-[[4-[(4-amino-3,5-diethylpyrazol-1-yl)methyl]phenyl]methyl]-18-benzyl-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-[[4-[(4-amino-3,5-diethylpyrazol-1-yl)methyl]phenyl]methyl]-18-benzyl-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 CCc1nn(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)c(CC)c1N.

What is the InChIKey of (3S,6R,9S,12R,15S,18R,21S,24R)-6-[[4-[(4-amino-3,5-diethylpyrazol-1-yl)methyl]phenyl]methyl]-18-benzyl-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 YEYVMXJNDATRDD-NHCPJXCDSA-N. The full InChI is InChI=1S/C60H89N7O12/c1-17-44-52(61)45(18-2)67(62-44)34-43-26-24-42(25-27-43)33-51-56(71)66(16)47(29-36(5)6)58(73)77-39(11)53(68)63(13)48(30-37(7)8)59(74)78-50(32-41-22-20-19-21-23-41)55(70)65(15)46(28-35(3)4)57(72)76-40(12)54(69)64(14)49(31-38(9)10)60(75)79-51/h19-27,35-40,46-51H,17-18,28-34,61H2,1-16H3/t39-,40-,46+,47+,48+,49+,50-,51-/m1/s1.

What are the key properties of (3S,6R,9S,12R,15S,18R,21S,24R)-6-[[4-[(4-amino-3,5-diethylpyrazol-1-yl)methyl]phenyl]methyl]-18-benzyl-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-[[4-[(4-amino-3,5-diethylpyrazol-1-yl)methyl]phenyl]methyl]-18-benzyl-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 1100.41 g/mol, XLogP of 6.62, 16 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R,9S,12R,15S,18R,21S,24R)-6-[[4-[(4-amino-3,5-diethylpyrazol-1-yl)methyl]phenyl]methyl]-18-benzyl-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 154696292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).