[(3R,4S,6S)-6-[(2S,4S,5R)-6-[(2-ethyl-3-hydroxypentanoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-ethyl-3-hydroxypentanoate

C26H46O15 — CID 59281076

IUPAC[(3R,4S,6S)-6-[(2S,4S,5R)-6-[(2-ethyl-3-hydroxypentanoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-ethyl-3-hydroxypentanoate
SMILESCCC(O)C(CC)C(=O)OCC1O[C@@H](O[C@@H]2OC(COC(=O)C(CC)C(O)CC)[C@H](O)[C@H](O)C2O)C(O)[C@@H](O)[C@H]1O
InChIInChI=1S/C26H46O15/c1-5-11(13(27)7-3)23(35)37-9-15-17(29)19(31)21(33)25(39-15)41-26-22(34)20(32)18(30)16(40-26)10-38-24(36)12(6-2)14(28)8-4/h11-22,25-34H,5-10H2,1-4H3/t11?,12?,13?,14?,15?,16?,17-,18-,19-,20-,21?,22?,25-,26-/m0/s1
InChIKeyULGUGUZHBIXJNM-BLWJYPHYSA-N
MW598.64 g/mol
LogP-2.70
Rot. Bonds14

About [(3R,4S,6S)-6-[(2S,4S,5R)-6-[(2-ethyl-3-hydroxypentanoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-ethyl-3-hydroxypentanoate

[(3R,4S,6S)-6-[(2S,4S,5R)-6-[(2-ethyl-3-hydroxypentanoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-ethyl-3-hydroxypentanoate (PubChem CID 59281076) has the molecular formula C26H46O15 and a molecular weight of 598.64 g/mol. Its IUPAC name is [(3R,4S,6S)-6-[(2S,4S,5R)-6-[(2-ethyl-3-hydroxypentanoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-ethyl-3-hydroxypentanoate.

Molecular Properties

Compound Name[(3R,4S,6S)-6-[(2S,4S,5R)-6-[(2-ethyl-3-hydroxypentanoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-ethyl-3-hydroxypentanoate
PubChem CID59281076
Molecular FormulaC26H46O15
Molecular Weight598.64 g/mol
Exact Mass598.28
IUPAC Name[(3R,4S,6S)-6-[(2S,4S,5R)-6-[(2-ethyl-3-hydroxypentanoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-ethyl-3-hydroxypentanoate
SMILESCCC(O)C(CC)C(=O)OCC1O[C@@H](O[C@@H]2OC(COC(=O)C(CC)C(O)CC)[C@H](O)[C@H](O)C2O)C(O)[C@@H](O)[C@H]1O
InChIInChI=1S/C26H46O15/c1-5-11(13(27)7-3)23(35)37-9-15-17(29)19(31)21(33)25(39-15)41-26-22(34)20(32)18(30)16(40-26)10-38-24(36)12(6-2)14(28)8-4/h11-22,25-34H,5-10H2,1-4H3/t11?,12?,13?,14?,15?,16?,17-,18-,19-,20-,21?,22?,25-,26-/m0/s1
InChIKeyULGUGUZHBIXJNM-BLWJYPHYSA-N
XLogP-2.70
TPSA242.13 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500598.64
LogP ≤ 5-2.70
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Analyze [(3R,4S,6S)-6-[(2S,4S,5R)-6-[(2-ethyl-3-hydroxypentanoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-ethyl-3-hydroxypentanoate with MolForge

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Related Compounds

[(3S,4R,6S)-3,4,5,6-tetrahydroxy-6-[(2S,5S)-3,4,5-trihydroxy-6-(2-hydroxyethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-ethyl-3-hydroxypentanoate
CID 129088809
[(3R,4S,6S)-3,4,5-trihydroxy-6-[(2S,4S,5R)-3,4,5-trihydroxy-6-(propanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl propanoate
CID 58422930
[6-[6-[[(2R,3R)-2-ethyl-3-hydroxy-4-[(1R,2S)-2-[(3S)-3-methyl-2-oxohenicosyl]cyclopropyl]butanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2R,3R)-2-ethyl-3-hydroxy-4-[(1R,2S)-2-[(3S)-3-methyl-2-oxohenicosyl]cyclopropyl]butanoate
CID 130352794
[(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 (2R,3R)-3-hydroxy-2-methyloctadecanoate
CID 101434373
[(3R,4S,6S)-3,4,5-trihydroxy-6-[(2S,4S,5R)-3,4,5-trihydroxy-6-(2-tridecylpentadecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-tridecylpentadecanoate
CID 58422948
[3,4,5-trihydroxy-6-[3,4,5-trihydroxy-6-(2-methylbut-2-enoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-methylbut-2-enoate
CID 75110834
[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl propanoate
CID 160564439
[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,4R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 121422592
(3S,6R)-2-(aminooxymethyl)-6-[(2R,4S)-5-(aminooxymethyl)-3,4-dihydroxyoxolan-2-yl]oxyoxane-3,4,5-triol
CID 163807819
[(3S,6S)-5-[(2S,5S)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,6-trihydroxyoxan-2-yl]methyl acetate
CID 154009903
4-oxo-4-[[(3R,6S)-3,4,5-trihydroxy-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(tetradecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]butanoic acid
CID 170590466
[(2R,3S,4S,5R)-6-ethoxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 15742207

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6S)-6-[(2S,4S,5R)-6-[(2-ethyl-3-hydroxypentanoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-ethyl-3-hydroxypentanoate?
The IUPAC name of [(3R,4S,6S)-6-[(2S,4S,5R)-6-[(2-ethyl-3-hydroxypentanoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-ethyl-3-hydroxypentanoate (CID 59281076) is [(3R,4S,6S)-6-[(2S,4S,5R)-6-[(2-ethyl-3-hydroxypentanoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-ethyl-3-hydroxypentanoate.
What is the SMILES notation for [(3R,4S,6S)-6-[(2S,4S,5R)-6-[(2-ethyl-3-hydroxypentanoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-ethyl-3-hydroxypentanoate?
The canonical SMILES for [(3R,4S,6S)-6-[(2S,4S,5R)-6-[(2-ethyl-3-hydroxypentanoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-ethyl-3-hydroxypentanoate is CCC(O)C(CC)C(=O)OCC1O[C@@H](O[C@@H]2OC(COC(=O)C(CC)C(O)CC)[C@H](O)[C@H](O)C2O)C(O)[C@@H](O)[C@H]1O.
What is the InChIKey of [(3R,4S,6S)-6-[(2S,4S,5R)-6-[(2-ethyl-3-hydroxypentanoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-ethyl-3-hydroxypentanoate?
The InChIKey is ULGUGUZHBIXJNM-BLWJYPHYSA-N. The full InChI is InChI=1S/C26H46O15/c1-5-11(13(27)7-3)23(35)37-9-15-17(29)19(31)21(33)25(39-15)41-26-22(34)20(32)18(30)16(40-26)10-38-24(36)12(6-2)14(28)8-4/h11-22,25-34H,5-10H2,1-4H3/t11?,12?,13?,14?,15?,16?,17-,18-,19-,20-,21?,22?,25-,26-/m0/s1.
What are the key properties of [(3R,4S,6S)-6-[(2S,4S,5R)-6-[(2-ethyl-3-hydroxypentanoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-ethyl-3-hydroxypentanoate?
[(3R,4S,6S)-6-[(2S,4S,5R)-6-[(2-ethyl-3-hydroxypentanoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-ethyl-3-hydroxypentanoate has a molecular weight of 598.64 g/mol, XLogP of -2.70, 14 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,6S)-6-[(2S,4S,5R)-6-[(2-ethyl-3-hydroxypentanoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-ethyl-3-hydroxypentanoate is sourced from PubChem (CID 59281076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).