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

C44H58N2O7 — CID 54232826

IUPAC[(2R,3S,5R,6R)-6-(6-aminohexoxy)-5-(2,2-dimethyl-3-phenylpropanoyl)oxy-2-(hydroxymethyl)-6-[2-(1H-indol-3-yl)ethyl]oxan-3-yl] 2,2-dimethyl-3-phenylpropanoate
SMILESCC(C)(Cc1ccccc1)C(=O)O[C@H]1C[C@@H](OC(=O)C(C)(C)Cc2ccccc2)[C@](CCc2c[nH]c3ccccc23)(OCCCCCCN)O[C@@H]1CO
InChIInChI=1S/C44H58N2O7/c1-42(2,28-32-17-9-7-10-18-32)40(48)51-37-27-39(52-41(49)43(3,4)29-33-19-11-8-12-20-33)44(53-38(37)31-47,50-26-16-6-5-15-25-45)24-23-34-30-46-36-22-14-13-21-35(34)36/h7-14,17-22,30,37-39,46-47H,5-6,15-16,23-29,31,45H2,1-4H3/t37-,38+,39+,44+/m0/s1
InChIKeyQKLOFTHEMMGMOF-UAPZKSIPSA-N
MW726.96 g/mol
LogP7.48
Rot. Bonds19

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

[(2R,3S,5R,6R)-6-(6-aminohexoxy)-5-(2,2-dimethyl-3-phenylpropanoyl)oxy-2-(hydroxymethyl)-6-[2-(1H-indol-3-yl)ethyl]oxan-3-yl] 2,2-dimethyl-3-phenylpropanoate (PubChem CID 54232826) has the molecular formula C44H58N2O7 and a molecular weight of 726.96 g/mol. Its IUPAC name is [(2R,3S,5R,6R)-6-(6-aminohexoxy)-5-(2,2-dimethyl-3-phenylpropanoyl)oxy-2-(hydroxymethyl)-6-[2-(1H-indol-3-yl)ethyl]oxan-3-yl] 2,2-dimethyl-3-phenylpropanoate.

Molecular Properties

Compound Name[(2R,3S,5R,6R)-6-(6-aminohexoxy)-5-(2,2-dimethyl-3-phenylpropanoyl)oxy-2-(hydroxymethyl)-6-[2-(1H-indol-3-yl)ethyl]oxan-3-yl] 2,2-dimethyl-3-phenylpropanoate
PubChem CID54232826
Molecular FormulaC44H58N2O7
Molecular Weight726.96 g/mol
Exact Mass726.42
IUPAC Name[(2R,3S,5R,6R)-6-(6-aminohexoxy)-5-(2,2-dimethyl-3-phenylpropanoyl)oxy-2-(hydroxymethyl)-6-[2-(1H-indol-3-yl)ethyl]oxan-3-yl] 2,2-dimethyl-3-phenylpropanoate
SMILESCC(C)(Cc1ccccc1)C(=O)O[C@H]1C[C@@H](OC(=O)C(C)(C)Cc2ccccc2)[C@](CCc2c[nH]c3ccccc23)(OCCCCCCN)O[C@@H]1CO
InChIInChI=1S/C44H58N2O7/c1-42(2,28-32-17-9-7-10-18-32)40(48)51-37-27-39(52-41(49)43(3,4)29-33-19-11-8-12-20-33)44(53-38(37)31-47,50-26-16-6-5-15-25-45)24-23-34-30-46-36-22-14-13-21-35(34)36/h7-14,17-22,30,37-39,46-47H,5-6,15-16,23-29,31,45H2,1-4H3/t37-,38+,39+,44+/m0/s1
InChIKeyQKLOFTHEMMGMOF-UAPZKSIPSA-N
XLogP7.48
TPSA133.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.96
LogP ≤ 57.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R,6R)-6-(6-aminohexoxy)-5-(2,2-dimethyl-3-phenylpropanoyl)oxy-2-(hydroxymethyl)-6-[2-(1H-indol-3-yl)ethyl]oxan-3-yl] 2,2-dimethyl-3-phenylpropanoate?
The IUPAC name of [(2R,3S,5R,6R)-6-(6-aminohexoxy)-5-(2,2-dimethyl-3-phenylpropanoyl)oxy-2-(hydroxymethyl)-6-[2-(1H-indol-3-yl)ethyl]oxan-3-yl] 2,2-dimethyl-3-phenylpropanoate (CID 54232826) is [(2R,3S,5R,6R)-6-(6-aminohexoxy)-5-(2,2-dimethyl-3-phenylpropanoyl)oxy-2-(hydroxymethyl)-6-[2-(1H-indol-3-yl)ethyl]oxan-3-yl] 2,2-dimethyl-3-phenylpropanoate.
What is the SMILES notation for [(2R,3S,5R,6R)-6-(6-aminohexoxy)-5-(2,2-dimethyl-3-phenylpropanoyl)oxy-2-(hydroxymethyl)-6-[2-(1H-indol-3-yl)ethyl]oxan-3-yl] 2,2-dimethyl-3-phenylpropanoate?
The canonical SMILES for [(2R,3S,5R,6R)-6-(6-aminohexoxy)-5-(2,2-dimethyl-3-phenylpropanoyl)oxy-2-(hydroxymethyl)-6-[2-(1H-indol-3-yl)ethyl]oxan-3-yl] 2,2-dimethyl-3-phenylpropanoate is CC(C)(Cc1ccccc1)C(=O)O[C@H]1C[C@@H](OC(=O)C(C)(C)Cc2ccccc2)[C@](CCc2c[nH]c3ccccc23)(OCCCCCCN)O[C@@H]1CO.
What is the InChIKey of [(2R,3S,5R,6R)-6-(6-aminohexoxy)-5-(2,2-dimethyl-3-phenylpropanoyl)oxy-2-(hydroxymethyl)-6-[2-(1H-indol-3-yl)ethyl]oxan-3-yl] 2,2-dimethyl-3-phenylpropanoate?
The InChIKey is QKLOFTHEMMGMOF-UAPZKSIPSA-N. The full InChI is InChI=1S/C44H58N2O7/c1-42(2,28-32-17-9-7-10-18-32)40(48)51-37-27-39(52-41(49)43(3,4)29-33-19-11-8-12-20-33)44(53-38(37)31-47,50-26-16-6-5-15-25-45)24-23-34-30-46-36-22-14-13-21-35(34)36/h7-14,17-22,30,37-39,46-47H,5-6,15-16,23-29,31,45H2,1-4H3/t37-,38+,39+,44+/m0/s1.
What are the key properties of [(2R,3S,5R,6R)-6-(6-aminohexoxy)-5-(2,2-dimethyl-3-phenylpropanoyl)oxy-2-(hydroxymethyl)-6-[2-(1H-indol-3-yl)ethyl]oxan-3-yl] 2,2-dimethyl-3-phenylpropanoate?
[(2R,3S,5R,6R)-6-(6-aminohexoxy)-5-(2,2-dimethyl-3-phenylpropanoyl)oxy-2-(hydroxymethyl)-6-[2-(1H-indol-3-yl)ethyl]oxan-3-yl] 2,2-dimethyl-3-phenylpropanoate has a molecular weight of 726.96 g/mol, XLogP of 7.48, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R,6R)-6-(6-aminohexoxy)-5-(2,2-dimethyl-3-phenylpropanoyl)oxy-2-(hydroxymethyl)-6-[2-(1H-indol-3-yl)ethyl]oxan-3-yl] 2,2-dimethyl-3-phenylpropanoate is sourced from PubChem (CID 54232826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).