[(3R,4R,5S,6R)-3-[(3,4-didecoxybenzoyl)amino]-2-hydroxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl] tetradecanoate

C47H83NO15S2 — CID 18639327

IUPAC[(3R,4R,5S,6R)-3-[(3,4-didecoxybenzoyl)amino]-2-hydroxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)O[C@H]1[C@H](OS(=O)(=O)O)[C@@H](COS(=O)(=O)O)OC(O)[C@@H]1NC(=O)c1ccc(OCCCCCCCCCC)c(OCCCCCCCCCC)c1
InChIInChI=1S/C47H83NO15S2/c1-4-7-10-13-16-19-20-21-22-25-28-31-42(49)62-45-43(47(51)61-41(37-60-64(52,53)54)44(45)63-65(55,56)57)48-46(50)38-32-33-39(58-34-29-26-23-17-14-11-8-5-2)40(36-38)59-35-30-27-24-18-15-12-9-6-3/h32-33,36,41,43-45,47,51H,4-31,34-35,37H2,1-3H3,(H,48,50)(H,52,53,54)(H,55,56,57)/t41-,43-,44-,45-,47?/m1/s1
InChIKeyFKYLNCPRTHPWLN-KOQQGNPFSA-N
MW966.31 g/mol
LogP10.16
Rot. Bonds40

About [(3R,4R,5S,6R)-3-[(3,4-didecoxybenzoyl)amino]-2-hydroxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl] tetradecanoate

[(3R,4R,5S,6R)-3-[(3,4-didecoxybenzoyl)amino]-2-hydroxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl] tetradecanoate (PubChem CID 18639327) has the molecular formula C47H83NO15S2 and a molecular weight of 966.31 g/mol. Its IUPAC name is [(3R,4R,5S,6R)-3-[(3,4-didecoxybenzoyl)amino]-2-hydroxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl] tetradecanoate.

Molecular Properties

Compound Name[(3R,4R,5S,6R)-3-[(3,4-didecoxybenzoyl)amino]-2-hydroxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl] tetradecanoate
PubChem CID18639327
Molecular FormulaC47H83NO15S2
Molecular Weight966.31 g/mol
Exact Mass965.52
IUPAC Name[(3R,4R,5S,6R)-3-[(3,4-didecoxybenzoyl)amino]-2-hydroxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)O[C@H]1[C@H](OS(=O)(=O)O)[C@@H](COS(=O)(=O)O)OC(O)[C@@H]1NC(=O)c1ccc(OCCCCCCCCCC)c(OCCCCCCCCCC)c1
InChIInChI=1S/C47H83NO15S2/c1-4-7-10-13-16-19-20-21-22-25-28-31-42(49)62-45-43(47(51)61-41(37-60-64(52,53)54)44(45)63-65(55,56)57)48-46(50)38-32-33-39(58-34-29-26-23-17-14-11-8-5-2)40(36-38)59-35-30-27-24-18-15-12-9-6-3/h32-33,36,41,43-45,47,51H,4-31,34-35,37H2,1-3H3,(H,48,50)(H,52,53,54)(H,55,56,57)/t41-,43-,44-,45-,47?/m1/s1
InChIKeyFKYLNCPRTHPWLN-KOQQGNPFSA-N
XLogP10.16
TPSA230.52 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds40
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500966.31
LogP ≤ 510.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S,6R)-3-[(3,4-didecoxybenzoyl)amino]-2-hydroxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl] tetradecanoate?
The IUPAC name of [(3R,4R,5S,6R)-3-[(3,4-didecoxybenzoyl)amino]-2-hydroxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl] tetradecanoate (CID 18639327) is [(3R,4R,5S,6R)-3-[(3,4-didecoxybenzoyl)amino]-2-hydroxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl] tetradecanoate.
What is the SMILES notation for [(3R,4R,5S,6R)-3-[(3,4-didecoxybenzoyl)amino]-2-hydroxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl] tetradecanoate?
The canonical SMILES for [(3R,4R,5S,6R)-3-[(3,4-didecoxybenzoyl)amino]-2-hydroxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl] tetradecanoate is CCCCCCCCCCCCCC(=O)O[C@H]1[C@H](OS(=O)(=O)O)[C@@H](COS(=O)(=O)O)OC(O)[C@@H]1NC(=O)c1ccc(OCCCCCCCCCC)c(OCCCCCCCCCC)c1.
What is the InChIKey of [(3R,4R,5S,6R)-3-[(3,4-didecoxybenzoyl)amino]-2-hydroxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl] tetradecanoate?
The InChIKey is FKYLNCPRTHPWLN-KOQQGNPFSA-N. The full InChI is InChI=1S/C47H83NO15S2/c1-4-7-10-13-16-19-20-21-22-25-28-31-42(49)62-45-43(47(51)61-41(37-60-64(52,53)54)44(45)63-65(55,56)57)48-46(50)38-32-33-39(58-34-29-26-23-17-14-11-8-5-2)40(36-38)59-35-30-27-24-18-15-12-9-6-3/h32-33,36,41,43-45,47,51H,4-31,34-35,37H2,1-3H3,(H,48,50)(H,52,53,54)(H,55,56,57)/t41-,43-,44-,45-,47?/m1/s1.
What are the key properties of [(3R,4R,5S,6R)-3-[(3,4-didecoxybenzoyl)amino]-2-hydroxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl] tetradecanoate?
[(3R,4R,5S,6R)-3-[(3,4-didecoxybenzoyl)amino]-2-hydroxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl] tetradecanoate has a molecular weight of 966.31 g/mol, XLogP of 10.16, 40 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5S,6R)-3-[(3,4-didecoxybenzoyl)amino]-2-hydroxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl] tetradecanoate is sourced from PubChem (CID 18639327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).