[(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-phenylbutanoate

C45H60N2O7 — CID 54246375

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-phenylbutanoate
SMILESCC(c1ccccc1)C(C)(C)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/C45H60N2O7/c1-32(34-20-12-9-13-21-34)44(4,5)42(50)52-38-28-40(53-41(49)43(2,3)29-33-18-10-8-11-19-33)45(54-39(38)31-48,51-27-17-7-6-16-26-46)25-24-35-30-47-37-23-15-14-22-36(35)37/h8-15,18-23,30,32,38-40,47-48H,6-7,16-17,24-29,31,46H2,1-5H3/t32?,38-,39+,40+,45+/m0/s1
InChIKeyQTOIPJZASHWJPU-RXMSWCGXSA-N
MW740.98 g/mol
LogP8.04
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-phenylbutanoate

[(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-phenylbutanoate (PubChem CID 54246375) has the molecular formula C45H60N2O7 and a molecular weight of 740.98 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-phenylbutanoate.

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-phenylbutanoate
PubChem CID54246375
Molecular FormulaC45H60N2O7
Molecular Weight740.98 g/mol
Exact Mass740.44
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-phenylbutanoate
SMILESCC(c1ccccc1)C(C)(C)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/C45H60N2O7/c1-32(34-20-12-9-13-21-34)44(4,5)42(50)52-38-28-40(53-41(49)43(2,3)29-33-18-10-8-11-19-33)45(54-39(38)31-48,51-27-17-7-6-16-26-46)25-24-35-30-47-37-23-15-14-22-36(35)37/h8-15,18-23,30,32,38-40,47-48H,6-7,16-17,24-29,31,46H2,1-5H3/t32?,38-,39+,40+,45+/m0/s1
InChIKeyQTOIPJZASHWJPU-RXMSWCGXSA-N
XLogP8.04
TPSA133.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.98
LogP ≤ 58.04
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-phenylbutanoate 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-phenylbutanoate?
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-phenylbutanoate (CID 54246375) 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-phenylbutanoate.
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-phenylbutanoate?
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-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)(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-phenylbutanoate?
The InChIKey is QTOIPJZASHWJPU-RXMSWCGXSA-N. The full InChI is InChI=1S/C45H60N2O7/c1-32(34-20-12-9-13-21-34)44(4,5)42(50)52-38-28-40(53-41(49)43(2,3)29-33-18-10-8-11-19-33)45(54-39(38)31-48,51-27-17-7-6-16-26-46)25-24-35-30-47-37-23-15-14-22-36(35)37/h8-15,18-23,30,32,38-40,47-48H,6-7,16-17,24-29,31,46H2,1-5H3/t32?,38-,39+,40+,45+/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-phenylbutanoate?
[(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-phenylbutanoate has a molecular weight of 740.98 g/mol, XLogP of 8.04, 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-phenylbutanoate is sourced from PubChem (CID 54246375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).