[(2R,3S,5R,6R)-6-(6-aminohexoxy)-2-(hydroxymethyl)-6-[2-(1H-indol-3-yl)ethyl]-5-(3-phenylpropanoyloxy)oxan-3-yl] 4-phenylbutanoate

C41H52N2O7 — CID 54007204

IUPAC[(2R,3S,5R,6R)-6-(6-aminohexoxy)-2-(hydroxymethyl)-6-[2-(1H-indol-3-yl)ethyl]-5-(3-phenylpropanoyloxy)oxan-3-yl] 4-phenylbutanoate
SMILESNCCCCCCO[C@]1(CCc2c[nH]c3ccccc23)O[C@H](CO)[C@@H](OC(=O)CCCc2ccccc2)C[C@H]1OC(=O)CCc1ccccc1
InChIInChI=1S/C41H52N2O7/c42-26-11-1-2-12-27-47-41(25-24-33-29-43-35-20-10-9-19-34(33)35)38(49-40(46)23-22-32-16-7-4-8-17-32)28-36(37(30-44)50-41)48-39(45)21-13-18-31-14-5-3-6-15-31/h3-10,14-17,19-20,29,36-38,43-44H,1-2,11-13,18,21-28,30,42H2/t36-,37+,38+,41+/m0/s1
InChIKeyKPSQKYQUVZLXRO-QKSLWRRLSA-N
MW684.87 g/mol
LogP6.59
Rot. Bonds20

About [(2R,3S,5R,6R)-6-(6-aminohexoxy)-2-(hydroxymethyl)-6-[2-(1H-indol-3-yl)ethyl]-5-(3-phenylpropanoyloxy)oxan-3-yl] 4-phenylbutanoate

[(2R,3S,5R,6R)-6-(6-aminohexoxy)-2-(hydroxymethyl)-6-[2-(1H-indol-3-yl)ethyl]-5-(3-phenylpropanoyloxy)oxan-3-yl] 4-phenylbutanoate (PubChem CID 54007204) has the molecular formula C41H52N2O7 and a molecular weight of 684.87 g/mol. Its IUPAC name is [(2R,3S,5R,6R)-6-(6-aminohexoxy)-2-(hydroxymethyl)-6-[2-(1H-indol-3-yl)ethyl]-5-(3-phenylpropanoyloxy)oxan-3-yl] 4-phenylbutanoate.

Molecular Properties

Compound Name[(2R,3S,5R,6R)-6-(6-aminohexoxy)-2-(hydroxymethyl)-6-[2-(1H-indol-3-yl)ethyl]-5-(3-phenylpropanoyloxy)oxan-3-yl] 4-phenylbutanoate
PubChem CID54007204
Molecular FormulaC41H52N2O7
Molecular Weight684.87 g/mol
Exact Mass684.38
IUPAC Name[(2R,3S,5R,6R)-6-(6-aminohexoxy)-2-(hydroxymethyl)-6-[2-(1H-indol-3-yl)ethyl]-5-(3-phenylpropanoyloxy)oxan-3-yl] 4-phenylbutanoate
SMILESNCCCCCCO[C@]1(CCc2c[nH]c3ccccc23)O[C@H](CO)[C@@H](OC(=O)CCCc2ccccc2)C[C@H]1OC(=O)CCc1ccccc1
InChIInChI=1S/C41H52N2O7/c42-26-11-1-2-12-27-47-41(25-24-33-29-43-35-20-10-9-19-34(33)35)38(49-40(46)23-22-32-16-7-4-8-17-32)28-36(37(30-44)50-41)48-39(45)21-13-18-31-14-5-3-6-15-31/h3-10,14-17,19-20,29,36-38,43-44H,1-2,11-13,18,21-28,30,42H2/t36-,37+,38+,41+/m0/s1
InChIKeyKPSQKYQUVZLXRO-QKSLWRRLSA-N
XLogP6.59
TPSA133.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.87
LogP ≤ 56.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R,6R)-6-(6-aminohexoxy)-2-(hydroxymethyl)-6-[2-(1H-indol-3-yl)ethyl]-5-(3-phenylpropanoyloxy)oxan-3-yl] 4-phenylbutanoate?
The IUPAC name of [(2R,3S,5R,6R)-6-(6-aminohexoxy)-2-(hydroxymethyl)-6-[2-(1H-indol-3-yl)ethyl]-5-(3-phenylpropanoyloxy)oxan-3-yl] 4-phenylbutanoate (CID 54007204) is [(2R,3S,5R,6R)-6-(6-aminohexoxy)-2-(hydroxymethyl)-6-[2-(1H-indol-3-yl)ethyl]-5-(3-phenylpropanoyloxy)oxan-3-yl] 4-phenylbutanoate.
What is the SMILES notation for [(2R,3S,5R,6R)-6-(6-aminohexoxy)-2-(hydroxymethyl)-6-[2-(1H-indol-3-yl)ethyl]-5-(3-phenylpropanoyloxy)oxan-3-yl] 4-phenylbutanoate?
The canonical SMILES for [(2R,3S,5R,6R)-6-(6-aminohexoxy)-2-(hydroxymethyl)-6-[2-(1H-indol-3-yl)ethyl]-5-(3-phenylpropanoyloxy)oxan-3-yl] 4-phenylbutanoate is NCCCCCCO[C@]1(CCc2c[nH]c3ccccc23)O[C@H](CO)[C@@H](OC(=O)CCCc2ccccc2)C[C@H]1OC(=O)CCc1ccccc1.
What is the InChIKey of [(2R,3S,5R,6R)-6-(6-aminohexoxy)-2-(hydroxymethyl)-6-[2-(1H-indol-3-yl)ethyl]-5-(3-phenylpropanoyloxy)oxan-3-yl] 4-phenylbutanoate?
The InChIKey is KPSQKYQUVZLXRO-QKSLWRRLSA-N. The full InChI is InChI=1S/C41H52N2O7/c42-26-11-1-2-12-27-47-41(25-24-33-29-43-35-20-10-9-19-34(33)35)38(49-40(46)23-22-32-16-7-4-8-17-32)28-36(37(30-44)50-41)48-39(45)21-13-18-31-14-5-3-6-15-31/h3-10,14-17,19-20,29,36-38,43-44H,1-2,11-13,18,21-28,30,42H2/t36-,37+,38+,41+/m0/s1.
What are the key properties of [(2R,3S,5R,6R)-6-(6-aminohexoxy)-2-(hydroxymethyl)-6-[2-(1H-indol-3-yl)ethyl]-5-(3-phenylpropanoyloxy)oxan-3-yl] 4-phenylbutanoate?
[(2R,3S,5R,6R)-6-(6-aminohexoxy)-2-(hydroxymethyl)-6-[2-(1H-indol-3-yl)ethyl]-5-(3-phenylpropanoyloxy)oxan-3-yl] 4-phenylbutanoate has a molecular weight of 684.87 g/mol, XLogP of 6.59, 20 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)-2-(hydroxymethyl)-6-[2-(1H-indol-3-yl)ethyl]-5-(3-phenylpropanoyloxy)oxan-3-yl] 4-phenylbutanoate is sourced from PubChem (CID 54007204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).