(1S,4S,7R,10S,13R,19R)-7-ethyl-1,5,11,13,17,23-hexamethyl-4,10,22-tris(2-methylpropyl)-16-propan-2-yl-19-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-2,8,14,20-tetraoxa-5,11,17,23-tetrazabicyclo[22.1.0]pentacos-24-ene-3,6,9,12,15,18,21-heptone

C51H76N6O11 — CID 170288039

About (1S,4S,7R,10S,13R,19R)-7-ethyl-1,5,11,13,17,23-hexamethyl-4,10,22-tris(2-methylpropyl)-16-propan-2-yl-19-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-2,8,14,20-tetraoxa-5,11,17,23-tetrazabicyclo[22.1.0]pentacos-24-ene-3,6,9,12,15,18,21-heptone

(1S,4S,7R,10S,13R,19R)-7-ethyl-1,5,11,13,17,23-hexamethyl-4,10,22-tris(2-methylpropyl)-16-propan-2-yl-19-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-2,8,14,20-tetraoxa-5,11,17,23-tetrazabicyclo[22.1.0]pentacos-24-ene-3,6,9,12,15,18,21-heptone (PubChem CID 170288039) has the molecular formula C51H76N6O11 and a molecular weight of 949.20 g/mol. Its IUPAC name is (1S,4S,7R,10S,13R,19R)-7-ethyl-1,5,11,13,17,23-hexamethyl-4,10,22-tris(2-methylpropyl)-16-propan-2-yl-19-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-2,8,14,20-tetraoxa-5,11,17,23-tetrazabicyclo[22.1.0]pentacos-24-ene-3,6,9,12,15,18,21-heptone.

Molecular Properties

• Compound Name: (1S,4S,7R,10S,13R,19R)-7-ethyl-1,5,11,13,17,23-hexamethyl-4,10,22-tris(2-methylpropyl)-16-propan-2-yl-19-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-2,8,14,20-tetraoxa-5,11,17,23-tetrazabicyclo[22.1.0]pentacos-24-ene-3,6,9,12,15,18,21-heptone
• PubChem CID: 170288039
• Molecular Formula: C51H76N6O11
• Molecular Weight: 949.20 g/mol
• Exact Mass: 948.56
• IUPAC Name: (1S,4S,7R,10S,13R,19R)-7-ethyl-1,5,11,13,17,23-hexamethyl-4,10,22-tris(2-methylpropyl)-16-propan-2-yl-19-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-2,8,14,20-tetraoxa-5,11,17,23-tetrazabicyclo[22.1.0]pentacos-24-ene-3,6,9,12,15,18,21-heptone
• SMILES: CC[C@H]1OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)OC(=O)C(C(C)C)N(C)C(=O)[C@@H](Cc2ccc(Cn3cccn3)cc2)OC(=O)C(CC(C)C)N(C)C2=C[C@]2(C)OC(=O)[C@H](CC(C)C)N(C)C1=O
• InChI: InChI=1S/C51H76N6O11/c1-16-40-45(59)55(14)39(26-32(6)7)49(63)68-51(11)28-42(51)53(12)37(24-30(2)3)47(61)67-41(27-35-18-20-36(21-19-35)29-57-23-17-22-52-57)46(60)56(15)43(33(8)9)50(64)65-34(10)44(58)54(13)38(25-31(4)5)48(62)66-40/h17-23,28,30-34,37-41,43H,16,24-27,29H2,1-15H3/t34-,37?,38+,39+,40-,41-,43?,51+/m1/s1
• InChIKey: MLGOJTJNIZDBIW-VKAQEXGISA-N
• XLogP: 5.43
• TPSA: 187.19 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	949.20
LogP ≤ 5	5.43
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 (1S,4S,7R,10S,13R,19R)-7-ethyl-1,5,11,13,17,23-hexamethyl-4,10,22-tris(2-methylpropyl)-16-propan-2-yl-19-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-2,8,14,20-tetraoxa-5,11,17,23-tetrazabicyclo[22.1.0]pentacos-24-ene-3,6,9,12,15,18,21-heptone?

The IUPAC name of (1S,4S,7R,10S,13R,19R)-7-ethyl-1,5,11,13,17,23-hexamethyl-4,10,22-tris(2-methylpropyl)-16-propan-2-yl-19-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-2,8,14,20-tetraoxa-5,11,17,23-tetrazabicyclo[22.1.0]pentacos-24-ene-3,6,9,12,15,18,21-heptone (CID 170288039) is (1S,4S,7R,10S,13R,19R)-7-ethyl-1,5,11,13,17,23-hexamethyl-4,10,22-tris(2-methylpropyl)-16-propan-2-yl-19-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-2,8,14,20-tetraoxa-5,11,17,23-tetrazabicyclo[22.1.0]pentacos-24-ene-3,6,9,12,15,18,21-heptone.

What is the SMILES notation for (1S,4S,7R,10S,13R,19R)-7-ethyl-1,5,11,13,17,23-hexamethyl-4,10,22-tris(2-methylpropyl)-16-propan-2-yl-19-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-2,8,14,20-tetraoxa-5,11,17,23-tetrazabicyclo[22.1.0]pentacos-24-ene-3,6,9,12,15,18,21-heptone?

The canonical SMILES for (1S,4S,7R,10S,13R,19R)-7-ethyl-1,5,11,13,17,23-hexamethyl-4,10,22-tris(2-methylpropyl)-16-propan-2-yl-19-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-2,8,14,20-tetraoxa-5,11,17,23-tetrazabicyclo[22.1.0]pentacos-24-ene-3,6,9,12,15,18,21-heptone is CC[C@H]1OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)OC(=O)C(C(C)C)N(C)C(=O)[C@@H](Cc2ccc(Cn3cccn3)cc2)OC(=O)C(CC(C)C)N(C)C2=C[C@]2(C)OC(=O)[C@H](CC(C)C)N(C)C1=O.

What is the InChIKey of (1S,4S,7R,10S,13R,19R)-7-ethyl-1,5,11,13,17,23-hexamethyl-4,10,22-tris(2-methylpropyl)-16-propan-2-yl-19-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-2,8,14,20-tetraoxa-5,11,17,23-tetrazabicyclo[22.1.0]pentacos-24-ene-3,6,9,12,15,18,21-heptone?

The InChIKey is MLGOJTJNIZDBIW-VKAQEXGISA-N. The full InChI is InChI=1S/C51H76N6O11/c1-16-40-45(59)55(14)39(26-32(6)7)49(63)68-51(11)28-42(51)53(12)37(24-30(2)3)47(61)67-41(27-35-18-20-36(21-19-35)29-57-23-17-22-52-57)46(60)56(15)43(33(8)9)50(64)65-34(10)44(58)54(13)38(25-31(4)5)48(62)66-40/h17-23,28,30-34,37-41,43H,16,24-27,29H2,1-15H3/t34-,37?,38+,39+,40-,41-,43?,51+/m1/s1.

What are the key properties of (1S,4S,7R,10S,13R,19R)-7-ethyl-1,5,11,13,17,23-hexamethyl-4,10,22-tris(2-methylpropyl)-16-propan-2-yl-19-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-2,8,14,20-tetraoxa-5,11,17,23-tetrazabicyclo[22.1.0]pentacos-24-ene-3,6,9,12,15,18,21-heptone?

(1S,4S,7R,10S,13R,19R)-7-ethyl-1,5,11,13,17,23-hexamethyl-4,10,22-tris(2-methylpropyl)-16-propan-2-yl-19-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-2,8,14,20-tetraoxa-5,11,17,23-tetrazabicyclo[22.1.0]pentacos-24-ene-3,6,9,12,15,18,21-heptone has a molecular weight of 949.20 g/mol, XLogP of 5.43, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4S,7R,10S,13R,19R)-7-ethyl-1,5,11,13,17,23-hexamethyl-4,10,22-tris(2-methylpropyl)-16-propan-2-yl-19-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-2,8,14,20-tetraoxa-5,11,17,23-tetrazabicyclo[22.1.0]pentacos-24-ene-3,6,9,12,15,18,21-heptone is sourced from PubChem (CID 170288039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).