[(2R,3R,4S,5S,6S)-6-[(2R)-3-heptadecanoyloxy-2-hydroxypropoxy]-3,5-dihydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl heptadecanoate

C49H92O15 — CID 10629624

IUPAC[(2R,3R,4S,5S,6S)-6-[(2R)-3-heptadecanoyloxy-2-hydroxypropoxy]-3,5-dihydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl heptadecanoate
SMILESCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO[C@H]1O[C@H](COC(=O)CCCCCCCCCCCCCCCC)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O
InChIInChI=1S/C49H92O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-40(52)59-34-37(51)35-61-48-46(58)47(64-49-45(57)44(56)42(54)38(33-50)62-49)43(55)39(63-48)36-60-41(53)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-39,42-51,54-58H,3-36H2,1-2H3/t37-,38+,39+,42+,43+,44-,45-,46-,47-,48-,49+/m0/s1
InChIKeyGACBOWJDMUHHRJ-NZVOOFFXSA-N
MW921.26 g/mol
LogP6.82
Rot. Bonds40

About [(2R,3R,4S,5S,6S)-6-[(2R)-3-heptadecanoyloxy-2-hydroxypropoxy]-3,5-dihydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl heptadecanoate

[(2R,3R,4S,5S,6S)-6-[(2R)-3-heptadecanoyloxy-2-hydroxypropoxy]-3,5-dihydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl heptadecanoate (PubChem CID 10629624) has the molecular formula C49H92O15 and a molecular weight of 921.26 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S)-6-[(2R)-3-heptadecanoyloxy-2-hydroxypropoxy]-3,5-dihydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl heptadecanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6S)-6-[(2R)-3-heptadecanoyloxy-2-hydroxypropoxy]-3,5-dihydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl heptadecanoate
PubChem CID10629624
Molecular FormulaC49H92O15
Molecular Weight921.26 g/mol
Exact Mass920.64
IUPAC Name[(2R,3R,4S,5S,6S)-6-[(2R)-3-heptadecanoyloxy-2-hydroxypropoxy]-3,5-dihydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl heptadecanoate
SMILESCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO[C@H]1O[C@H](COC(=O)CCCCCCCCCCCCCCCC)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O
InChIInChI=1S/C49H92O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-40(52)59-34-37(51)35-61-48-46(58)47(64-49-45(57)44(56)42(54)38(33-50)62-49)43(55)39(63-48)36-60-41(53)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-39,42-51,54-58H,3-36H2,1-2H3/t37-,38+,39+,42+,43+,44-,45-,46-,47-,48-,49+/m0/s1
InChIKeyGACBOWJDMUHHRJ-NZVOOFFXSA-N
XLogP6.82
TPSA231.13 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds40
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500921.26
LogP ≤ 56.82
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5S,6S)-6-[(2R)-3-heptadecanoyloxy-2-hydroxypropoxy]-3,5-dihydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl heptadecanoate with MolForge

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Related Compounds

[(2R)-3-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-(12-methyltetradecanoyloxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxypropyl] hexadecanoate
CID 101011061
[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-[(2R)-2-hydroxy-3-(13-methyltetradecanoyloxy)propoxy]-4-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 13-methyltetradecanoate
CID 163062677
[(2R,3R,4S,5S,6S)-3,5-dihydroxy-6-[2-hydroxy-3-(12-methyltetradecanoyloxy)propoxy]-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 12-methyltetradecanoate
CID 10123655
[2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] dodecanoate
CID 71516386
[(2R)-2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] hexadecanoate
CID 162881390
[2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] octadecanoate
CID 171353184
[2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] decanoate
CID 71086923
[(2S)-2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate
CID 10259020
[(2R)-2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] octadec-9-enoate
CID 123295153
[(2R)-2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate
CID 90335633
[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hexadecanoate
CID 53484087
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl octanoate
CID 122216450

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6S)-6-[(2R)-3-heptadecanoyloxy-2-hydroxypropoxy]-3,5-dihydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl heptadecanoate?
The IUPAC name of [(2R,3R,4S,5S,6S)-6-[(2R)-3-heptadecanoyloxy-2-hydroxypropoxy]-3,5-dihydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl heptadecanoate (CID 10629624) is [(2R,3R,4S,5S,6S)-6-[(2R)-3-heptadecanoyloxy-2-hydroxypropoxy]-3,5-dihydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl heptadecanoate.
What is the SMILES notation for [(2R,3R,4S,5S,6S)-6-[(2R)-3-heptadecanoyloxy-2-hydroxypropoxy]-3,5-dihydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl heptadecanoate?
The canonical SMILES for [(2R,3R,4S,5S,6S)-6-[(2R)-3-heptadecanoyloxy-2-hydroxypropoxy]-3,5-dihydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl heptadecanoate is CCCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO[C@H]1O[C@H](COC(=O)CCCCCCCCCCCCCCCC)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O.
What is the InChIKey of [(2R,3R,4S,5S,6S)-6-[(2R)-3-heptadecanoyloxy-2-hydroxypropoxy]-3,5-dihydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl heptadecanoate?
The InChIKey is GACBOWJDMUHHRJ-NZVOOFFXSA-N. The full InChI is InChI=1S/C49H92O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-40(52)59-34-37(51)35-61-48-46(58)47(64-49-45(57)44(56)42(54)38(33-50)62-49)43(55)39(63-48)36-60-41(53)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-39,42-51,54-58H,3-36H2,1-2H3/t37-,38+,39+,42+,43+,44-,45-,46-,47-,48-,49+/m0/s1.
What are the key properties of [(2R,3R,4S,5S,6S)-6-[(2R)-3-heptadecanoyloxy-2-hydroxypropoxy]-3,5-dihydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl heptadecanoate?
[(2R,3R,4S,5S,6S)-6-[(2R)-3-heptadecanoyloxy-2-hydroxypropoxy]-3,5-dihydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl heptadecanoate has a molecular weight of 921.26 g/mol, XLogP of 6.82, 40 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6S)-6-[(2R)-3-heptadecanoyloxy-2-hydroxypropoxy]-3,5-dihydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl heptadecanoate is sourced from PubChem (CID 10629624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).