[(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] 2-butylhexanoate

C53H60NO7P — CID 18611183

IUPAC[(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] 2-butylhexanoate
SMILESCCCCC(CCCC)C(=O)O[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)COP(=O)(O)OCCNC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C53H60NO7P/c1-3-5-25-43(26-6-4-2)51(55)61-50(41-58-53(47-33-19-10-20-34-47,48-35-21-11-22-36-48)49-37-23-12-24-38-49)42-60-62(56,57)59-40-39-54-52(44-27-13-7-14-28-44,45-29-15-8-16-30-45)46-31-17-9-18-32-46/h7-24,27-38,43,50,54H,3-6,25-26,39-42H2,1-2H3,(H,56,57)/t50-/m1/s1
InChIKeyFIMNBNGVDKUKML-VCZQVZGSSA-N
MW854.04 g/mol
LogP11.62
Rot. Bonds25

About [(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] 2-butylhexanoate

[(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] 2-butylhexanoate (PubChem CID 18611183) has the molecular formula C53H60NO7P and a molecular weight of 854.04 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] 2-butylhexanoate.

Molecular Properties

Compound Name[(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] 2-butylhexanoate
PubChem CID18611183
Molecular FormulaC53H60NO7P
Molecular Weight854.04 g/mol
Exact Mass853.41
IUPAC Name[(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] 2-butylhexanoate
SMILESCCCCC(CCCC)C(=O)O[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)COP(=O)(O)OCCNC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C53H60NO7P/c1-3-5-25-43(26-6-4-2)51(55)61-50(41-58-53(47-33-19-10-20-34-47,48-35-21-11-22-36-48)49-37-23-12-24-38-49)42-60-62(56,57)59-40-39-54-52(44-27-13-7-14-28-44,45-29-15-8-16-30-45)46-31-17-9-18-32-46/h7-24,27-38,43,50,54H,3-6,25-26,39-42H2,1-2H3,(H,56,57)/t50-/m1/s1
InChIKeyFIMNBNGVDKUKML-VCZQVZGSSA-N
XLogP11.62
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.04
LogP ≤ 511.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze [(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] 2-butylhexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] 2-butylhexanoate?
The IUPAC name of [(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] 2-butylhexanoate (CID 18611183) is [(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] 2-butylhexanoate.
What is the SMILES notation for [(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] 2-butylhexanoate?
The canonical SMILES for [(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] 2-butylhexanoate is CCCCC(CCCC)C(=O)O[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)COP(=O)(O)OCCNC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] 2-butylhexanoate?
The InChIKey is FIMNBNGVDKUKML-VCZQVZGSSA-N. The full InChI is InChI=1S/C53H60NO7P/c1-3-5-25-43(26-6-4-2)51(55)61-50(41-58-53(47-33-19-10-20-34-47,48-35-21-11-22-36-48)49-37-23-12-24-38-49)42-60-62(56,57)59-40-39-54-52(44-27-13-7-14-28-44,45-29-15-8-16-30-45)46-31-17-9-18-32-46/h7-24,27-38,43,50,54H,3-6,25-26,39-42H2,1-2H3,(H,56,57)/t50-/m1/s1.
What are the key properties of [(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] 2-butylhexanoate?
[(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] 2-butylhexanoate has a molecular weight of 854.04 g/mol, XLogP of 11.62, 25 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] 2-butylhexanoate is sourced from PubChem (CID 18611183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).