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

C58H87N5O12 — CID 154696070

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

(3S,6R,9S,12R,15S,18S,21S,24R)-6-benzyl-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-18-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone (PubChem CID 154696070) has the molecular formula C58H87N5O12 and a molecular weight of 1046.36 g/mol. Its IUPAC name is (3S,6R,9S,12R,15S,18S,21S,24R)-6-benzyl-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-18-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-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,18S,21S,24R)-6-benzyl-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-18-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone
• PubChem CID: 154696070
• Molecular Formula: C58H87N5O12
• Molecular Weight: 1046.36 g/mol
• Exact Mass: 1045.64
• IUPAC Name: (3S,6R,9S,12R,15S,18S,21S,24R)-6-benzyl-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-18-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone
• SMILES: CC(C)C[C@H]1C(=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)N(C)[C@@H](CC(C)C)C(=O)O[C@@H](Cc2ccc(CN3CCCCC3)cc2)C(=O)N1C
• InChI: InChI=1S/C58H87N5O12/c1-36(2)29-45-55(68)72-41(10)52(65)60(12)48(32-39(7)8)58(71)75-50(34-43-23-25-44(26-24-43)35-63-27-19-16-20-28-63)54(67)62(14)46(30-37(3)4)56(69)73-40(9)51(64)59(11)47(31-38(5)6)57(70)74-49(53(66)61(45)13)33-42-21-17-15-18-22-42/h15,17-18,21-26,36-41,45-50H,16,19-20,27-35H2,1-14H3/t40-,41-,45+,46+,47+,48+,49-,50+/m1/s1
• InChIKey: ZAVDJVPRPKKLRH-CKXXZERQSA-N
• XLogP: 6.65
• TPSA: 189.68 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1046.36
LogP ≤ 5	6.65
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,18S,21S,24R)-6-benzyl-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-18-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-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,18S,21S,24R)-6-benzyl-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-18-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone (CID 154696070) is (3S,6R,9S,12R,15S,18S,21S,24R)-6-benzyl-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-18-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-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,18S,21S,24R)-6-benzyl-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-18-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-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,18S,21S,24R)-6-benzyl-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-18-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone is CC(C)C[C@H]1C(=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)N(C)[C@@H](CC(C)C)C(=O)O[C@@H](Cc2ccc(CN3CCCCC3)cc2)C(=O)N1C.

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

The InChIKey is ZAVDJVPRPKKLRH-CKXXZERQSA-N. The full InChI is InChI=1S/C58H87N5O12/c1-36(2)29-45-55(68)72-41(10)52(65)60(12)48(32-39(7)8)58(71)75-50(34-43-23-25-44(26-24-43)35-63-27-19-16-20-28-63)54(67)62(14)46(30-37(3)4)56(69)73-40(9)51(64)59(11)47(31-38(5)6)57(70)74-49(53(66)61(45)13)33-42-21-17-15-18-22-42/h15,17-18,21-26,36-41,45-50H,16,19-20,27-35H2,1-14H3/t40-,41-,45+,46+,47+,48+,49-,50+/m1/s1.

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

(3S,6R,9S,12R,15S,18S,21S,24R)-6-benzyl-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-18-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone has a molecular weight of 1046.36 g/mol, XLogP of 6.65, 14 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,18S,21S,24R)-6-benzyl-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-18-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone is sourced from PubChem (CID 154696070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).