[(2R,3S,5R,6R)-6-(5-azidopentoxy)-5-(2,2-dimethyl-3-phenylpropanoyl)oxy-2-(hydroxymethyl)-6-[2-(1H-indol-3-yl)ethyl]oxan-3-yl] 2,2-dimethyl-3-phenylbutanoate

C44H56N4O7 — CID 54047848

IUPAC[(2R,3S,5R,6R)-6-(5-azidopentoxy)-5-(2,2-dimethyl-3-phenylpropanoyl)oxy-2-(hydroxymethyl)-6-[2-(1H-indol-3-yl)ethyl]oxan-3-yl] 2,2-dimethyl-3-phenylbutanoate
SMILESCC(c1ccccc1)C(C)(C)C(=O)O[C@H]1C[C@@H](OC(=O)C(C)(C)Cc2ccccc2)[C@](CCc2c[nH]c3ccccc23)(OCCCCCN=[N+]=[N-])O[C@@H]1CO
InChIInChI=1S/C44H56N4O7/c1-31(33-19-11-7-12-20-33)43(4,5)41(51)53-37-27-39(54-40(50)42(2,3)28-32-17-9-6-10-18-32)44(55-38(37)30-49,52-26-16-8-15-25-47-48-45)24-23-34-29-46-36-22-14-13-21-35(34)36/h6-7,9-14,17-22,29,31,37-39,46,49H,8,15-16,23-28,30H2,1-5H3/t31?,37-,38+,39+,44+/m0/s1
InChIKeyLQUOETRXEAPTLO-QVPVMGKPSA-N
MW752.95 g/mol
LogP9.00
Rot. Bonds19

About [(2R,3S,5R,6R)-6-(5-azidopentoxy)-5-(2,2-dimethyl-3-phenylpropanoyl)oxy-2-(hydroxymethyl)-6-[2-(1H-indol-3-yl)ethyl]oxan-3-yl] 2,2-dimethyl-3-phenylbutanoate

[(2R,3S,5R,6R)-6-(5-azidopentoxy)-5-(2,2-dimethyl-3-phenylpropanoyl)oxy-2-(hydroxymethyl)-6-[2-(1H-indol-3-yl)ethyl]oxan-3-yl] 2,2-dimethyl-3-phenylbutanoate (PubChem CID 54047848) has the molecular formula C44H56N4O7 and a molecular weight of 752.95 g/mol. Its IUPAC name is [(2R,3S,5R,6R)-6-(5-azidopentoxy)-5-(2,2-dimethyl-3-phenylpropanoyl)oxy-2-(hydroxymethyl)-6-[2-(1H-indol-3-yl)ethyl]oxan-3-yl] 2,2-dimethyl-3-phenylbutanoate.

Molecular Properties

Compound Name[(2R,3S,5R,6R)-6-(5-azidopentoxy)-5-(2,2-dimethyl-3-phenylpropanoyl)oxy-2-(hydroxymethyl)-6-[2-(1H-indol-3-yl)ethyl]oxan-3-yl] 2,2-dimethyl-3-phenylbutanoate
PubChem CID54047848
Molecular FormulaC44H56N4O7
Molecular Weight752.95 g/mol
Exact Mass752.41
IUPAC Name[(2R,3S,5R,6R)-6-(5-azidopentoxy)-5-(2,2-dimethyl-3-phenylpropanoyl)oxy-2-(hydroxymethyl)-6-[2-(1H-indol-3-yl)ethyl]oxan-3-yl] 2,2-dimethyl-3-phenylbutanoate
SMILESCC(c1ccccc1)C(C)(C)C(=O)O[C@H]1C[C@@H](OC(=O)C(C)(C)Cc2ccccc2)[C@](CCc2c[nH]c3ccccc23)(OCCCCCN=[N+]=[N-])O[C@@H]1CO
InChIInChI=1S/C44H56N4O7/c1-31(33-19-11-7-12-20-33)43(4,5)41(51)53-37-27-39(54-40(50)42(2,3)28-32-17-9-6-10-18-32)44(55-38(37)30-49,52-26-16-8-15-25-47-48-45)24-23-34-29-46-36-22-14-13-21-35(34)36/h6-7,9-14,17-22,29,31,37-39,46,49H,8,15-16,23-28,30H2,1-5H3/t31?,37-,38+,39+,44+/m0/s1
InChIKeyLQUOETRXEAPTLO-QVPVMGKPSA-N
XLogP9.00
TPSA155.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.95
LogP ≤ 59.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [(2R,3S,5R,6R)-6-(5-azidopentoxy)-5-(2,2-dimethyl-3-phenylpropanoyl)oxy-2-(hydroxymethyl)-6-[2-(1H-indol-3-yl)ethyl]oxan-3-yl] 2,2-dimethyl-3-phenylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R,6R)-6-(5-azidopentoxy)-5-(2,2-dimethyl-3-phenylpropanoyl)oxy-2-(hydroxymethyl)-6-[2-(1H-indol-3-yl)ethyl]oxan-3-yl] 2,2-dimethyl-3-phenylbutanoate?
The IUPAC name of [(2R,3S,5R,6R)-6-(5-azidopentoxy)-5-(2,2-dimethyl-3-phenylpropanoyl)oxy-2-(hydroxymethyl)-6-[2-(1H-indol-3-yl)ethyl]oxan-3-yl] 2,2-dimethyl-3-phenylbutanoate (CID 54047848) is [(2R,3S,5R,6R)-6-(5-azidopentoxy)-5-(2,2-dimethyl-3-phenylpropanoyl)oxy-2-(hydroxymethyl)-6-[2-(1H-indol-3-yl)ethyl]oxan-3-yl] 2,2-dimethyl-3-phenylbutanoate.
What is the SMILES notation for [(2R,3S,5R,6R)-6-(5-azidopentoxy)-5-(2,2-dimethyl-3-phenylpropanoyl)oxy-2-(hydroxymethyl)-6-[2-(1H-indol-3-yl)ethyl]oxan-3-yl] 2,2-dimethyl-3-phenylbutanoate?
The canonical SMILES for [(2R,3S,5R,6R)-6-(5-azidopentoxy)-5-(2,2-dimethyl-3-phenylpropanoyl)oxy-2-(hydroxymethyl)-6-[2-(1H-indol-3-yl)ethyl]oxan-3-yl] 2,2-dimethyl-3-phenylbutanoate is CC(c1ccccc1)C(C)(C)C(=O)O[C@H]1C[C@@H](OC(=O)C(C)(C)Cc2ccccc2)[C@](CCc2c[nH]c3ccccc23)(OCCCCCN=[N+]=[N-])O[C@@H]1CO.
What is the InChIKey of [(2R,3S,5R,6R)-6-(5-azidopentoxy)-5-(2,2-dimethyl-3-phenylpropanoyl)oxy-2-(hydroxymethyl)-6-[2-(1H-indol-3-yl)ethyl]oxan-3-yl] 2,2-dimethyl-3-phenylbutanoate?
The InChIKey is LQUOETRXEAPTLO-QVPVMGKPSA-N. The full InChI is InChI=1S/C44H56N4O7/c1-31(33-19-11-7-12-20-33)43(4,5)41(51)53-37-27-39(54-40(50)42(2,3)28-32-17-9-6-10-18-32)44(55-38(37)30-49,52-26-16-8-15-25-47-48-45)24-23-34-29-46-36-22-14-13-21-35(34)36/h6-7,9-14,17-22,29,31,37-39,46,49H,8,15-16,23-28,30H2,1-5H3/t31?,37-,38+,39+,44+/m0/s1.
What are the key properties of [(2R,3S,5R,6R)-6-(5-azidopentoxy)-5-(2,2-dimethyl-3-phenylpropanoyl)oxy-2-(hydroxymethyl)-6-[2-(1H-indol-3-yl)ethyl]oxan-3-yl] 2,2-dimethyl-3-phenylbutanoate?
[(2R,3S,5R,6R)-6-(5-azidopentoxy)-5-(2,2-dimethyl-3-phenylpropanoyl)oxy-2-(hydroxymethyl)-6-[2-(1H-indol-3-yl)ethyl]oxan-3-yl] 2,2-dimethyl-3-phenylbutanoate has a molecular weight of 752.95 g/mol, XLogP of 9.00, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R,6R)-6-(5-azidopentoxy)-5-(2,2-dimethyl-3-phenylpropanoyl)oxy-2-(hydroxymethyl)-6-[2-(1H-indol-3-yl)ethyl]oxan-3-yl] 2,2-dimethyl-3-phenylbutanoate is sourced from PubChem (CID 54047848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).