(2R)-2-[(2R,3S,4S,5R,6S)-3,5-dibenzoyloxy-2-(hydroxymethyl)-6-[(2R,3R)-4-methoxy-1,4-dioxo-1-propan-2-yloxy-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutan-2-yl]oxyoxan-4-yl]oxy-3-phenylpropanoic acid

C43H50O19 — CID 118714549

IUPAC(2R)-2-[(2R,3S,4S,5R,6S)-3,5-dibenzoyloxy-2-(hydroxymethyl)-6-[(2R,3R)-4-methoxy-1,4-dioxo-1-propan-2-yloxy-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutan-2-yl]oxyoxan-4-yl]oxy-3-phenylpropanoic acid
SMILESCOC(=O)[C@H](O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](OC(=O)c2ccccc2)[C@H](O[C@H](Cc2ccccc2)C(=O)O)[C@H]1OC(=O)c1ccccc1)C(=O)OC(C)C
InChIInChI=1S/C43H50O19/c1-22(2)55-41(53)35(34(40(52)54-4)61-42-31(47)30(46)29(45)23(3)56-42)62-43-36(60-39(51)26-18-12-7-13-19-26)33(57-27(37(48)49)20-24-14-8-5-9-15-24)32(28(21-44)58-43)59-38(50)25-16-10-6-11-17-25/h5-19,22-23,27-36,42-47H,20-21H2,1-4H3,(H,48,49)/t23-,27+,28+,29+,30+,31-,32-,33-,34+,35+,36+,42-,43-/m0/s1
InChIKeyNTUAWEYPTJBGPL-VRHNUPIHSA-N
MW870.85 g/mol
LogP0.96
Rot. Bonds18

About (2R)-2-[(2R,3S,4S,5R,6S)-3,5-dibenzoyloxy-2-(hydroxymethyl)-6-[(2R,3R)-4-methoxy-1,4-dioxo-1-propan-2-yloxy-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutan-2-yl]oxyoxan-4-yl]oxy-3-phenylpropanoic acid

(2R)-2-[(2R,3S,4S,5R,6S)-3,5-dibenzoyloxy-2-(hydroxymethyl)-6-[(2R,3R)-4-methoxy-1,4-dioxo-1-propan-2-yloxy-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutan-2-yl]oxyoxan-4-yl]oxy-3-phenylpropanoic acid (PubChem CID 118714549) has the molecular formula C43H50O19 and a molecular weight of 870.85 g/mol. Its IUPAC name is (2R)-2-[(2R,3S,4S,5R,6S)-3,5-dibenzoyloxy-2-(hydroxymethyl)-6-[(2R,3R)-4-methoxy-1,4-dioxo-1-propan-2-yloxy-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutan-2-yl]oxyoxan-4-yl]oxy-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2R,3S,4S,5R,6S)-3,5-dibenzoyloxy-2-(hydroxymethyl)-6-[(2R,3R)-4-methoxy-1,4-dioxo-1-propan-2-yloxy-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutan-2-yl]oxyoxan-4-yl]oxy-3-phenylpropanoic acid
PubChem CID118714549
Molecular FormulaC43H50O19
Molecular Weight870.85 g/mol
Exact Mass870.29
IUPAC Name(2R)-2-[(2R,3S,4S,5R,6S)-3,5-dibenzoyloxy-2-(hydroxymethyl)-6-[(2R,3R)-4-methoxy-1,4-dioxo-1-propan-2-yloxy-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutan-2-yl]oxyoxan-4-yl]oxy-3-phenylpropanoic acid
SMILESCOC(=O)[C@H](O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](OC(=O)c2ccccc2)[C@H](O[C@H](Cc2ccccc2)C(=O)O)[C@H]1OC(=O)c1ccccc1)C(=O)OC(C)C
InChIInChI=1S/C43H50O19/c1-22(2)55-41(53)35(34(40(52)54-4)61-42-31(47)30(46)29(45)23(3)56-42)62-43-36(60-39(51)26-18-12-7-13-19-26)33(57-27(37(48)49)20-24-14-8-5-9-15-24)32(28(21-44)58-43)59-38(50)25-16-10-6-11-17-25/h5-19,22-23,27-36,42-47H,20-21H2,1-4H3,(H,48,49)/t23-,27+,28+,29+,30+,31-,32-,33-,34+,35+,36+,42-,43-/m0/s1
InChIKeyNTUAWEYPTJBGPL-VRHNUPIHSA-N
XLogP0.96
TPSA269.57 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.85
LogP ≤ 50.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (2R)-2-[(2R,3S,4S,5R,6S)-3,5-dibenzoyloxy-2-(hydroxymethyl)-6-[(2R,3R)-4-methoxy-1,4-dioxo-1-propan-2-yloxy-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutan-2-yl]oxyoxan-4-yl]oxy-3-phenylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2R,3S,4S,5R,6S)-3,5-dibenzoyloxy-2-(hydroxymethyl)-6-[(2R,3R)-4-methoxy-1,4-dioxo-1-propan-2-yloxy-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutan-2-yl]oxyoxan-4-yl]oxy-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[(2R,3S,4S,5R,6S)-3,5-dibenzoyloxy-2-(hydroxymethyl)-6-[(2R,3R)-4-methoxy-1,4-dioxo-1-propan-2-yloxy-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutan-2-yl]oxyoxan-4-yl]oxy-3-phenylpropanoic acid (CID 118714549) is (2R)-2-[(2R,3S,4S,5R,6S)-3,5-dibenzoyloxy-2-(hydroxymethyl)-6-[(2R,3R)-4-methoxy-1,4-dioxo-1-propan-2-yloxy-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutan-2-yl]oxyoxan-4-yl]oxy-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[(2R,3S,4S,5R,6S)-3,5-dibenzoyloxy-2-(hydroxymethyl)-6-[(2R,3R)-4-methoxy-1,4-dioxo-1-propan-2-yloxy-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutan-2-yl]oxyoxan-4-yl]oxy-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[(2R,3S,4S,5R,6S)-3,5-dibenzoyloxy-2-(hydroxymethyl)-6-[(2R,3R)-4-methoxy-1,4-dioxo-1-propan-2-yloxy-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutan-2-yl]oxyoxan-4-yl]oxy-3-phenylpropanoic acid is COC(=O)[C@H](O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](OC(=O)c2ccccc2)[C@H](O[C@H](Cc2ccccc2)C(=O)O)[C@H]1OC(=O)c1ccccc1)C(=O)OC(C)C.
What is the InChIKey of (2R)-2-[(2R,3S,4S,5R,6S)-3,5-dibenzoyloxy-2-(hydroxymethyl)-6-[(2R,3R)-4-methoxy-1,4-dioxo-1-propan-2-yloxy-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutan-2-yl]oxyoxan-4-yl]oxy-3-phenylpropanoic acid?
The InChIKey is NTUAWEYPTJBGPL-VRHNUPIHSA-N. The full InChI is InChI=1S/C43H50O19/c1-22(2)55-41(53)35(34(40(52)54-4)61-42-31(47)30(46)29(45)23(3)56-42)62-43-36(60-39(51)26-18-12-7-13-19-26)33(57-27(37(48)49)20-24-14-8-5-9-15-24)32(28(21-44)58-43)59-38(50)25-16-10-6-11-17-25/h5-19,22-23,27-36,42-47H,20-21H2,1-4H3,(H,48,49)/t23-,27+,28+,29+,30+,31-,32-,33-,34+,35+,36+,42-,43-/m0/s1.
What are the key properties of (2R)-2-[(2R,3S,4S,5R,6S)-3,5-dibenzoyloxy-2-(hydroxymethyl)-6-[(2R,3R)-4-methoxy-1,4-dioxo-1-propan-2-yloxy-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutan-2-yl]oxyoxan-4-yl]oxy-3-phenylpropanoic acid?
(2R)-2-[(2R,3S,4S,5R,6S)-3,5-dibenzoyloxy-2-(hydroxymethyl)-6-[(2R,3R)-4-methoxy-1,4-dioxo-1-propan-2-yloxy-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutan-2-yl]oxyoxan-4-yl]oxy-3-phenylpropanoic acid has a molecular weight of 870.85 g/mol, XLogP of 0.96, 18 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2R,3S,4S,5R,6S)-3,5-dibenzoyloxy-2-(hydroxymethyl)-6-[(2R,3R)-4-methoxy-1,4-dioxo-1-propan-2-yloxy-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutan-2-yl]oxyoxan-4-yl]oxy-3-phenylpropanoic acid is sourced from PubChem (CID 118714549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).