[(2R,3S,6S)-3-acetyl-6-[[(2R,5S)-5-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-7-methyl-4-oxo-2-[[3-(2-phenyloctyl)imidazol-4-yl]methyl]octanoyl]amino]-7-hydroxy-5-oxoheptan-2-yl] dihydrogen phosphate

C43H66N5O11P — CID 158646765

About [(2R,3S,6S)-3-acetyl-6-[[(2R,5S)-5-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-7-methyl-4-oxo-2-[[3-(2-phenyloctyl)imidazol-4-yl]methyl]octanoyl]amino]-7-hydroxy-5-oxoheptan-2-yl] dihydrogen phosphate

[(2R,3S,6S)-3-acetyl-6-[[(2R,5S)-5-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-7-methyl-4-oxo-2-[[3-(2-phenyloctyl)imidazol-4-yl]methyl]octanoyl]amino]-7-hydroxy-5-oxoheptan-2-yl] dihydrogen phosphate (PubChem CID 158646765) has the molecular formula C43H66N5O11P and a molecular weight of 860.00 g/mol. Its IUPAC name is [(2R,3S,6S)-3-acetyl-6-[[(2R,5S)-5-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-7-methyl-4-oxo-2-[[3-(2-phenyloctyl)imidazol-4-yl]methyl]octanoyl]amino]-7-hydroxy-5-oxoheptan-2-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,6S)-3-acetyl-6-[[(2R,5S)-5-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-7-methyl-4-oxo-2-[[3-(2-phenyloctyl)imidazol-4-yl]methyl]octanoyl]amino]-7-hydroxy-5-oxoheptan-2-yl] dihydrogen phosphate
• PubChem CID: 158646765
• Molecular Formula: C43H66N5O11P
• Molecular Weight: 860.00 g/mol
• Exact Mass: 859.45
• IUPAC Name: [(2R,3S,6S)-3-acetyl-6-[[(2R,5S)-5-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-7-methyl-4-oxo-2-[[3-(2-phenyloctyl)imidazol-4-yl]methyl]octanoyl]amino]-7-hydroxy-5-oxoheptan-2-yl] dihydrogen phosphate
• SMILES: CCCCCCC(Cn1cncc1CC(CC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](CO)C(=O)C[C@H](C(C)=O)[C@@H](C)OP(=O)(O)O)c1ccccc1
• InChI: InChI=1S/C43H66N5O11P/c1-7-8-9-11-17-33(32-15-12-10-13-16-32)25-47-27-44-24-35(47)21-34(22-40(52)37(20-28(2)3)45-43(55)39-18-14-19-48(39)31(6)51)42(54)46-38(26-49)41(53)23-36(29(4)50)30(5)59-60(56,57)58/h10,12-13,15-16,24,27-28,30,33-34,36-39,49H,7-9,11,14,17-23,25-26H2,1-6H3,(H,45,55)(H,46,54)(H2,56,57,58)/t30-,33?,34?,36-,37+,38+,39+/m1/s1
• InChIKey: IBBGUFPCJVMOLA-XCMWJHEGSA-N
• XLogP: 4.44
• TPSA: 234.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 27
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	860.00
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6S)-3-acetyl-6-[[(2R,5S)-5-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-7-methyl-4-oxo-2-[[3-(2-phenyloctyl)imidazol-4-yl]methyl]octanoyl]amino]-7-hydroxy-5-oxoheptan-2-yl] dihydrogen phosphate?

The IUPAC name of [(2R,3S,6S)-3-acetyl-6-[[(2R,5S)-5-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-7-methyl-4-oxo-2-[[3-(2-phenyloctyl)imidazol-4-yl]methyl]octanoyl]amino]-7-hydroxy-5-oxoheptan-2-yl] dihydrogen phosphate (CID 158646765) is [(2R,3S,6S)-3-acetyl-6-[[(2R,5S)-5-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-7-methyl-4-oxo-2-[[3-(2-phenyloctyl)imidazol-4-yl]methyl]octanoyl]amino]-7-hydroxy-5-oxoheptan-2-yl] dihydrogen phosphate.

What is the SMILES notation for [(2R,3S,6S)-3-acetyl-6-[[(2R,5S)-5-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-7-methyl-4-oxo-2-[[3-(2-phenyloctyl)imidazol-4-yl]methyl]octanoyl]amino]-7-hydroxy-5-oxoheptan-2-yl] dihydrogen phosphate?

The canonical SMILES for [(2R,3S,6S)-3-acetyl-6-[[(2R,5S)-5-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-7-methyl-4-oxo-2-[[3-(2-phenyloctyl)imidazol-4-yl]methyl]octanoyl]amino]-7-hydroxy-5-oxoheptan-2-yl] dihydrogen phosphate is CCCCCCC(Cn1cncc1CC(CC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](CO)C(=O)C[C@H](C(C)=O)[C@@H](C)OP(=O)(O)O)c1ccccc1.

What is the InChIKey of [(2R,3S,6S)-3-acetyl-6-[[(2R,5S)-5-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-7-methyl-4-oxo-2-[[3-(2-phenyloctyl)imidazol-4-yl]methyl]octanoyl]amino]-7-hydroxy-5-oxoheptan-2-yl] dihydrogen phosphate?

The InChIKey is IBBGUFPCJVMOLA-XCMWJHEGSA-N. The full InChI is InChI=1S/C43H66N5O11P/c1-7-8-9-11-17-33(32-15-12-10-13-16-32)25-47-27-44-24-35(47)21-34(22-40(52)37(20-28(2)3)45-43(55)39-18-14-19-48(39)31(6)51)42(54)46-38(26-49)41(53)23-36(29(4)50)30(5)59-60(56,57)58/h10,12-13,15-16,24,27-28,30,33-34,36-39,49H,7-9,11,14,17-23,25-26H2,1-6H3,(H,45,55)(H,46,54)(H2,56,57,58)/t30-,33?,34?,36-,37+,38+,39+/m1/s1.

What are the key properties of [(2R,3S,6S)-3-acetyl-6-[[(2R,5S)-5-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-7-methyl-4-oxo-2-[[3-(2-phenyloctyl)imidazol-4-yl]methyl]octanoyl]amino]-7-hydroxy-5-oxoheptan-2-yl] dihydrogen phosphate?

[(2R,3S,6S)-3-acetyl-6-[[(2R,5S)-5-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-7-methyl-4-oxo-2-[[3-(2-phenyloctyl)imidazol-4-yl]methyl]octanoyl]amino]-7-hydroxy-5-oxoheptan-2-yl] dihydrogen phosphate has a molecular weight of 860.00 g/mol, XLogP of 4.44, 27 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,6S)-3-acetyl-6-[[(2R,5S)-5-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-7-methyl-4-oxo-2-[[3-(2-phenyloctyl)imidazol-4-yl]methyl]octanoyl]amino]-7-hydroxy-5-oxoheptan-2-yl] dihydrogen phosphate is sourced from PubChem (CID 158646765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).