[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (5R)-5-hydroxy-2-[(1R)-1-hydroxydodecyl]-3-oxohexadecanoate

C40H74O13 — CID 91565327

IUPAC[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (5R)-5-hydroxy-2-[(1R)-1-hydroxydodecyl]-3-oxohexadecanoate
SMILESCCCCCCCCCCC[C@@H](O)CC(=O)C(C(=O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCC
InChIInChI=1S/C40H74O13/c1-5-7-9-11-13-15-17-19-21-23-28(41)25-30(43)31(29(42)24-22-20-18-16-14-12-10-8-6-2)38(49)53-40-37(35(47)33(45)27(4)51-40)52-39-36(48)34(46)32(44)26(3)50-39/h26-29,31-37,39-42,44-48H,5-25H2,1-4H3/t26-,27-,28+,29+,31?,32-,33-,34+,35+,36+,37+,39-,40-/m0/s1
InChIKeyFWATZNPKHGOUIL-KEEOQTRSSA-N
MW763.02 g/mol
LogP4.35
Rot. Bonds28

About [(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (5R)-5-hydroxy-2-[(1R)-1-hydroxydodecyl]-3-oxohexadecanoate

[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (5R)-5-hydroxy-2-[(1R)-1-hydroxydodecyl]-3-oxohexadecanoate (PubChem CID 91565327) has the molecular formula C40H74O13 and a molecular weight of 763.02 g/mol. Its IUPAC name is [(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (5R)-5-hydroxy-2-[(1R)-1-hydroxydodecyl]-3-oxohexadecanoate.

Molecular Properties

Compound Name[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (5R)-5-hydroxy-2-[(1R)-1-hydroxydodecyl]-3-oxohexadecanoate
PubChem CID91565327
Molecular FormulaC40H74O13
Molecular Weight763.02 g/mol
Exact Mass762.51
IUPAC Name[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (5R)-5-hydroxy-2-[(1R)-1-hydroxydodecyl]-3-oxohexadecanoate
SMILESCCCCCCCCCCC[C@@H](O)CC(=O)C(C(=O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCC
InChIInChI=1S/C40H74O13/c1-5-7-9-11-13-15-17-19-21-23-28(41)25-30(43)31(29(42)24-22-20-18-16-14-12-10-8-6-2)38(49)53-40-37(35(47)33(45)27(4)51-40)52-39-36(48)34(46)32(44)26(3)50-39/h26-29,31-37,39-42,44-48H,5-25H2,1-4H3/t26-,27-,28+,29+,31?,32-,33-,34+,35+,36+,37+,39-,40-/m0/s1
InChIKeyFWATZNPKHGOUIL-KEEOQTRSSA-N
XLogP4.35
TPSA212.67 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds28
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500763.02
LogP ≤ 54.35
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (5R)-5-hydroxy-2-[(1R)-1-hydroxydodecyl]-3-oxohexadecanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (5R)-5-hydroxy-2-[(1R)-1-hydroxydodecyl]-3-oxohexadecanoate?
The IUPAC name of [(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (5R)-5-hydroxy-2-[(1R)-1-hydroxydodecyl]-3-oxohexadecanoate (CID 91565327) is [(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (5R)-5-hydroxy-2-[(1R)-1-hydroxydodecyl]-3-oxohexadecanoate.
What is the SMILES notation for [(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (5R)-5-hydroxy-2-[(1R)-1-hydroxydodecyl]-3-oxohexadecanoate?
The canonical SMILES for [(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (5R)-5-hydroxy-2-[(1R)-1-hydroxydodecyl]-3-oxohexadecanoate is CCCCCCCCCCC[C@@H](O)CC(=O)C(C(=O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCC.
What is the InChIKey of [(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (5R)-5-hydroxy-2-[(1R)-1-hydroxydodecyl]-3-oxohexadecanoate?
The InChIKey is FWATZNPKHGOUIL-KEEOQTRSSA-N. The full InChI is InChI=1S/C40H74O13/c1-5-7-9-11-13-15-17-19-21-23-28(41)25-30(43)31(29(42)24-22-20-18-16-14-12-10-8-6-2)38(49)53-40-37(35(47)33(45)27(4)51-40)52-39-36(48)34(46)32(44)26(3)50-39/h26-29,31-37,39-42,44-48H,5-25H2,1-4H3/t26-,27-,28+,29+,31?,32-,33-,34+,35+,36+,37+,39-,40-/m0/s1.
What are the key properties of [(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (5R)-5-hydroxy-2-[(1R)-1-hydroxydodecyl]-3-oxohexadecanoate?
[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (5R)-5-hydroxy-2-[(1R)-1-hydroxydodecyl]-3-oxohexadecanoate has a molecular weight of 763.02 g/mol, XLogP of 4.35, 28 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (5R)-5-hydroxy-2-[(1R)-1-hydroxydodecyl]-3-oxohexadecanoate is sourced from PubChem (CID 91565327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).