(E,3S)-7-[(2R,4R,5R)-5-[(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-methylhept-5-en-2-one

C26H44O17 — CID 59087732

IUPAC(E,3S)-7-[(2R,4R,5R)-5-[(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-methylhept-5-en-2-one
SMILESCC(=O)[C@@H](C)C/C=C/CO[C@@H]1OC(CO)[C@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3O)C(O)C2O)[C@H](O)C1O
InChIInChI=1S/C26H44O17/c1-10(11(2)30)5-3-4-6-38-24-20(36)17(33)22(13(8-28)40-24)43-26-21(37)18(34)23(14(9-29)41-26)42-25-19(35)16(32)15(31)12(7-27)39-25/h3-4,10,12-29,31-37H,5-9H2,1-2H3/b4-3+/t10-,12?,13?,14?,15-,16-,17+,18?,19?,20?,21?,22-,23-,24+,25-,26-/m0/s1
InChIKeyODLQHVZQIMOGGK-SPMLTHMRSA-N
MW628.62 g/mol
LogP-5.38
Rot. Bonds13

About (E,3S)-7-[(2R,4R,5R)-5-[(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-methylhept-5-en-2-one

(E,3S)-7-[(2R,4R,5R)-5-[(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-methylhept-5-en-2-one (PubChem CID 59087732) has the molecular formula C26H44O17 and a molecular weight of 628.62 g/mol. Its IUPAC name is (E,3S)-7-[(2R,4R,5R)-5-[(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-methylhept-5-en-2-one.

Molecular Properties

Compound Name(E,3S)-7-[(2R,4R,5R)-5-[(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-methylhept-5-en-2-one
PubChem CID59087732
Molecular FormulaC26H44O17
Molecular Weight628.62 g/mol
Exact Mass628.26
IUPAC Name(E,3S)-7-[(2R,4R,5R)-5-[(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-methylhept-5-en-2-one
SMILESCC(=O)[C@@H](C)C/C=C/CO[C@@H]1OC(CO)[C@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3O)C(O)C2O)[C@H](O)C1O
InChIInChI=1S/C26H44O17/c1-10(11(2)30)5-3-4-6-38-24-20(36)17(33)22(13(8-28)40-24)43-26-21(37)18(34)23(14(9-29)41-26)42-25-19(35)16(32)15(31)12(7-27)39-25/h3-4,10,12-29,31-37H,5-9H2,1-2H3/b4-3+/t10-,12?,13?,14?,15-,16-,17+,18?,19?,20?,21?,22-,23-,24+,25-,26-/m0/s1
InChIKeyODLQHVZQIMOGGK-SPMLTHMRSA-N
XLogP-5.38
TPSA274.75 Ų
H-Bond Donors10
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500628.62
LogP ≤ 5-5.38
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze (E,3S)-7-[(2R,4R,5R)-5-[(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-methylhept-5-en-2-one with MolForge

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Related Compounds

(3S)-3-methyl-7-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-one
CID 149308529
acetic acid;(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
CID 162312820
acetic acid;2-(hydroxymethyl)-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
CID 21287822
(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67157179
(3R,5S)-2-[(5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-methylpropyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 143276413
(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10462067
actinium;2-[4,5-dihydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59087720
(2S,3R,4S,5R,6R)-2-[[(2R,3S,4R,5S)-3-[(2S,3S,4R,5S,6R)-5-[(2S,3S,4R,5S,6R)-5-[(2S,3S,4R,5S,6R)-3,4-dihydroxy-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,4-dihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91849527
(2R,4S,5S)-2-[(3S,4R,6R)-6-[(3S,4R,6R)-6-[(3S,4R,6S)-6-[[(3S,4R,6S)-3-[(2S,4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(3S,4R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 171726320
(2S,3S,4R,5R,6S)-2-[[(2S,3S,4S,5S,6R)-4,5-dihydroxy-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3S,4S,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 125136505
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6S)-6-[[(2R,3S,4R,5R,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 156616801
(2S,3R,4S,5R,6R)-2-[[(2R,3S,4R,5S,6S)-6-[(2R,3S,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91846695

Frequently Asked Questions

What is the IUPAC name of (E,3S)-7-[(2R,4R,5R)-5-[(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-methylhept-5-en-2-one?
The IUPAC name of (E,3S)-7-[(2R,4R,5R)-5-[(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-methylhept-5-en-2-one (CID 59087732) is (E,3S)-7-[(2R,4R,5R)-5-[(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-methylhept-5-en-2-one.
What is the SMILES notation for (E,3S)-7-[(2R,4R,5R)-5-[(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-methylhept-5-en-2-one?
The canonical SMILES for (E,3S)-7-[(2R,4R,5R)-5-[(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-methylhept-5-en-2-one is CC(=O)[C@@H](C)C/C=C/CO[C@@H]1OC(CO)[C@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3O)C(O)C2O)[C@H](O)C1O.
What is the InChIKey of (E,3S)-7-[(2R,4R,5R)-5-[(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-methylhept-5-en-2-one?
The InChIKey is ODLQHVZQIMOGGK-SPMLTHMRSA-N. The full InChI is InChI=1S/C26H44O17/c1-10(11(2)30)5-3-4-6-38-24-20(36)17(33)22(13(8-28)40-24)43-26-21(37)18(34)23(14(9-29)41-26)42-25-19(35)16(32)15(31)12(7-27)39-25/h3-4,10,12-29,31-37H,5-9H2,1-2H3/b4-3+/t10-,12?,13?,14?,15-,16-,17+,18?,19?,20?,21?,22-,23-,24+,25-,26-/m0/s1.
What are the key properties of (E,3S)-7-[(2R,4R,5R)-5-[(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-methylhept-5-en-2-one?
(E,3S)-7-[(2R,4R,5R)-5-[(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-methylhept-5-en-2-one has a molecular weight of 628.62 g/mol, XLogP of -5.38, 13 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S)-7-[(2R,4R,5R)-5-[(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-methylhept-5-en-2-one is sourced from PubChem (CID 59087732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).