[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-dodecanoyloxyhexadecanoate

C52H94O26 — CID 169220707

IUPAC[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-dodecanoyloxyhexadecanoate
SMILESCCCCCCCCCCCCCCC(OC(=O)CCCCCCCCCCC)(C(=O)O[C@@]1(OC2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]1(OC2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C52H94O26/c1-3-5-7-9-11-13-14-15-17-19-21-23-25-48(75-36(59)24-22-20-18-16-12-10-8-6-4-2,51(45(68)41(64)37(60)32(26-53)73-51)77-49(30-57)43(66)39(62)34(28-55)71-49)47(70)76-52(46(69)42(65)38(61)33(27-54)74-52)78-50(31-58)44(67)40(63)35(29-56)72-50/h32-35,37-46,53-58,60-69H,3-31H2,1-2H3/t32-,33-,34-,35-,37-,38-,39-,40-,41+,42+,43+,44+,45-,46-,48?,49?,50?,51-,52+/m1/s1
InChIKeyCDOCSASZMWILIW-BBZYMAPRSA-N
MW1135.30 g/mol
LogP-2.24
Rot. Bonds37

About [(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-dodecanoyloxyhexadecanoate

[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-dodecanoyloxyhexadecanoate (PubChem CID 169220707) has the molecular formula C52H94O26 and a molecular weight of 1135.30 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-dodecanoyloxyhexadecanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-dodecanoyloxyhexadecanoate
PubChem CID169220707
Molecular FormulaC52H94O26
Molecular Weight1135.30 g/mol
Exact Mass1134.60
IUPAC Name[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-dodecanoyloxyhexadecanoate
SMILESCCCCCCCCCCCCCCC(OC(=O)CCCCCCCCCCC)(C(=O)O[C@@]1(OC2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]1(OC2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C52H94O26/c1-3-5-7-9-11-13-14-15-17-19-21-23-25-48(75-36(59)24-22-20-18-16-12-10-8-6-4-2,51(45(68)41(64)37(60)32(26-53)73-51)77-49(30-57)43(66)39(62)34(28-55)71-49)47(70)76-52(46(69)42(65)38(61)33(27-54)74-52)78-50(31-58)44(67)40(63)35(29-56)72-50/h32-35,37-46,53-58,60-69H,3-31H2,1-2H3/t32-,33-,34-,35-,37-,38-,39-,40-,41+,42+,43+,44+,45-,46-,48?,49?,50?,51-,52+/m1/s1
InChIKeyCDOCSASZMWILIW-BBZYMAPRSA-N
XLogP-2.24
TPSA431.66 Ų
H-Bond Donors16
H-Bond Acceptors26
Rotatable Bonds37
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001135.30
LogP ≤ 5-2.24
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-dodecanoyloxyhexadecanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-dodecanoyloxyhexadecanoate?
The IUPAC name of [(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-dodecanoyloxyhexadecanoate (CID 169220707) is [(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-dodecanoyloxyhexadecanoate.
What is the SMILES notation for [(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-dodecanoyloxyhexadecanoate?
The canonical SMILES for [(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-dodecanoyloxyhexadecanoate is CCCCCCCCCCCCCCC(OC(=O)CCCCCCCCCCC)(C(=O)O[C@@]1(OC2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]1(OC2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-dodecanoyloxyhexadecanoate?
The InChIKey is CDOCSASZMWILIW-BBZYMAPRSA-N. The full InChI is InChI=1S/C52H94O26/c1-3-5-7-9-11-13-14-15-17-19-21-23-25-48(75-36(59)24-22-20-18-16-12-10-8-6-4-2,51(45(68)41(64)37(60)32(26-53)73-51)77-49(30-57)43(66)39(62)34(28-55)71-49)47(70)76-52(46(69)42(65)38(61)33(27-54)74-52)78-50(31-58)44(67)40(63)35(29-56)72-50/h32-35,37-46,53-58,60-69H,3-31H2,1-2H3/t32-,33-,34-,35-,37-,38-,39-,40-,41+,42+,43+,44+,45-,46-,48?,49?,50?,51-,52+/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-dodecanoyloxyhexadecanoate?
[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-dodecanoyloxyhexadecanoate has a molecular weight of 1135.30 g/mol, XLogP of -2.24, 37 rotatable bonds, 16 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-dodecanoyloxyhexadecanoate is sourced from PubChem (CID 169220707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).