[(2R,3S,4S,5R)-2-methoxy-5-sulfooxy-3-tetradecanoyloxyoxan-4-yl] 3-tetradecanoyloxytetradecanoate

C48H90O12S — CID 139878334

IUPAC[(2R,3S,4S,5R)-2-methoxy-5-sulfooxy-3-tetradecanoyloxyoxan-4-yl] 3-tetradecanoyloxytetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OC(=O)CCCCCCCCCCCCC)[C@H](OC)OC[C@H]1OS(=O)(=O)O
InChIInChI=1S/C48H90O12S/c1-5-8-11-14-17-20-22-25-28-31-34-37-43(49)57-41(36-33-30-27-24-19-16-13-10-7-3)39-45(51)59-46-42(60-61(52,53)54)40-56-48(55-4)47(46)58-44(50)38-35-32-29-26-23-21-18-15-12-9-6-2/h41-42,46-48H,5-40H2,1-4H3,(H,52,53,54)/t41?,42-,46-,47+,48-/m1/s1
InChIKeyMJVTUMUDAQAHAC-ASYXACPKSA-N
MW891.30 g/mol
LogP12.63
Rot. Bonds42

About [(2R,3S,4S,5R)-2-methoxy-5-sulfooxy-3-tetradecanoyloxyoxan-4-yl] 3-tetradecanoyloxytetradecanoate

[(2R,3S,4S,5R)-2-methoxy-5-sulfooxy-3-tetradecanoyloxyoxan-4-yl] 3-tetradecanoyloxytetradecanoate (PubChem CID 139878334) has the molecular formula C48H90O12S and a molecular weight of 891.30 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-2-methoxy-5-sulfooxy-3-tetradecanoyloxyoxan-4-yl] 3-tetradecanoyloxytetradecanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-2-methoxy-5-sulfooxy-3-tetradecanoyloxyoxan-4-yl] 3-tetradecanoyloxytetradecanoate
PubChem CID139878334
Molecular FormulaC48H90O12S
Molecular Weight891.30 g/mol
Exact Mass890.62
IUPAC Name[(2R,3S,4S,5R)-2-methoxy-5-sulfooxy-3-tetradecanoyloxyoxan-4-yl] 3-tetradecanoyloxytetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OC(=O)CCCCCCCCCCCCC)[C@H](OC)OC[C@H]1OS(=O)(=O)O
InChIInChI=1S/C48H90O12S/c1-5-8-11-14-17-20-22-25-28-31-34-37-43(49)57-41(36-33-30-27-24-19-16-13-10-7-3)39-45(51)59-46-42(60-61(52,53)54)40-56-48(55-4)47(46)58-44(50)38-35-32-29-26-23-21-18-15-12-9-6-2/h41-42,46-48H,5-40H2,1-4H3,(H,52,53,54)/t41?,42-,46-,47+,48-/m1/s1
InChIKeyMJVTUMUDAQAHAC-ASYXACPKSA-N
XLogP12.63
TPSA160.96 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds42
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500891.30
LogP ≤ 512.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[(2S,3R,4R,5R,6R)-2-methoxy-5-sulfooxy-6-(sulfooxymethyl)-3-tetradecanoyloxyoxan-4-yl] tetradecanoate
CID 139889189
icosan-10-yl decanoate
CID 152733830
undecan-6-yl octadecanoate
CID 164901581
octacosan-10-yl octadecanoate
CID 158256200
icosan-8-yl dodecanoate
CID 175390267
heptadecan-9-yl hexanoate
CID 163299458
3-pentadecanoyloxydodecanoic acid
CID 171117414
3-nonanoyloxydodecanoic acid
CID 171117444
3-tetradecanoyloxydodecanoic acid
CID 171117412
3-icosanoyloxynonanoic acid
CID 171117466
3-tridecanoyloxyundecanoic acid
CID 171117589
(3R)-3-nonanoyloxytetradecanoic acid
CID 54008856

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-2-methoxy-5-sulfooxy-3-tetradecanoyloxyoxan-4-yl] 3-tetradecanoyloxytetradecanoate?
The IUPAC name of [(2R,3S,4S,5R)-2-methoxy-5-sulfooxy-3-tetradecanoyloxyoxan-4-yl] 3-tetradecanoyloxytetradecanoate (CID 139878334) is [(2R,3S,4S,5R)-2-methoxy-5-sulfooxy-3-tetradecanoyloxyoxan-4-yl] 3-tetradecanoyloxytetradecanoate.
What is the SMILES notation for [(2R,3S,4S,5R)-2-methoxy-5-sulfooxy-3-tetradecanoyloxyoxan-4-yl] 3-tetradecanoyloxytetradecanoate?
The canonical SMILES for [(2R,3S,4S,5R)-2-methoxy-5-sulfooxy-3-tetradecanoyloxyoxan-4-yl] 3-tetradecanoyloxytetradecanoate is CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OC(=O)CCCCCCCCCCCCC)[C@H](OC)OC[C@H]1OS(=O)(=O)O.
What is the InChIKey of [(2R,3S,4S,5R)-2-methoxy-5-sulfooxy-3-tetradecanoyloxyoxan-4-yl] 3-tetradecanoyloxytetradecanoate?
The InChIKey is MJVTUMUDAQAHAC-ASYXACPKSA-N. The full InChI is InChI=1S/C48H90O12S/c1-5-8-11-14-17-20-22-25-28-31-34-37-43(49)57-41(36-33-30-27-24-19-16-13-10-7-3)39-45(51)59-46-42(60-61(52,53)54)40-56-48(55-4)47(46)58-44(50)38-35-32-29-26-23-21-18-15-12-9-6-2/h41-42,46-48H,5-40H2,1-4H3,(H,52,53,54)/t41?,42-,46-,47+,48-/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-2-methoxy-5-sulfooxy-3-tetradecanoyloxyoxan-4-yl] 3-tetradecanoyloxytetradecanoate?
[(2R,3S,4S,5R)-2-methoxy-5-sulfooxy-3-tetradecanoyloxyoxan-4-yl] 3-tetradecanoyloxytetradecanoate has a molecular weight of 891.30 g/mol, XLogP of 12.63, 42 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-2-methoxy-5-sulfooxy-3-tetradecanoyloxyoxan-4-yl] 3-tetradecanoyloxytetradecanoate is sourced from PubChem (CID 139878334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).