[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R)-tetradecan-2-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate

C28H52O12 — CID 45268752

IUPAC[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R)-tetradecan-2-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
SMILESCCCCCCCCCCCC[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C28H52O12/c1-4-5-6-7-8-9-10-11-12-13-14-17(2)37-28-26(24(34)21(31)19(15-29)38-28)40-27-25(35)23(33)22(32)20(39-27)16-36-18(3)30/h17,19-29,31-35H,4-16H2,1-3H3/t17-,19-,20-,21-,22-,23+,24+,25-,26-,27+,28-/m1/s1
InChIKeyWSCDWZJDWCECAQ-YVNZXXDUSA-N
MW580.71 g/mol
LogP0.90
Rot. Bonds18

About [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R)-tetradecan-2-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R)-tetradecan-2-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate (PubChem CID 45268752) has the molecular formula C28H52O12 and a molecular weight of 580.71 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R)-tetradecan-2-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R)-tetradecan-2-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
PubChem CID45268752
Molecular FormulaC28H52O12
Molecular Weight580.71 g/mol
Exact Mass580.35
IUPAC Name[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R)-tetradecan-2-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
SMILESCCCCCCCCCCCC[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C28H52O12/c1-4-5-6-7-8-9-10-11-12-13-14-17(2)37-28-26(24(34)21(31)19(15-29)38-28)40-27-25(35)23(33)22(32)20(39-27)16-36-18(3)30/h17,19-29,31-35H,4-16H2,1-3H3/t17-,19-,20-,21-,22-,23+,24+,25-,26-,27+,28-/m1/s1
InChIKeyWSCDWZJDWCECAQ-YVNZXXDUSA-N
XLogP0.90
TPSA184.60 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500580.71
LogP ≤ 50.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R)-tetradecan-2-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate with MolForge

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Related Compounds

Hydroxyethyl Starch
CID 16213095
Decyl Glucoside
CID 62142
dodecyl beta-D-maltoside
CID 114880
Myristyl Glucoside
CID 10126394
Sucrose Stearate
CID 66895039
Rha2 C10-C10
CID 5458394
Lauryl Glucoside
CID 10893439
Sucrose Palmitate
CID 21140494
Starch Acetate
CID 24832118
Methyl 9-(alpha-D-mannopyranosyloxy)nonanoate
CID 11824292
3-Fucosyllactose
CID 16216990
Undecyl Glucoside
CID 113495

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R)-tetradecan-2-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R)-tetradecan-2-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate (CID 45268752) is [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R)-tetradecan-2-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R)-tetradecan-2-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R)-tetradecan-2-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate is CCCCCCCCCCCC[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R)-tetradecan-2-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate?
The InChIKey is WSCDWZJDWCECAQ-YVNZXXDUSA-N. The full InChI is InChI=1S/C28H52O12/c1-4-5-6-7-8-9-10-11-12-13-14-17(2)37-28-26(24(34)21(31)19(15-29)38-28)40-27-25(35)23(33)22(32)20(39-27)16-36-18(3)30/h17,19-29,31-35H,4-16H2,1-3H3/t17-,19-,20-,21-,22-,23+,24+,25-,26-,27+,28-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R)-tetradecan-2-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate?
[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R)-tetradecan-2-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate has a molecular weight of 580.71 g/mol, XLogP of 0.90, 18 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R)-tetradecan-2-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 45268752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).