(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[2-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethylamino]oxyoxane-2-carboxylic acid

C30H33NO9 — CID 165361840

IUPAC(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[2-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethylamino]oxyoxane-2-carboxylic acid
SMILESCC/C(=C(/c1ccc(O)cc1)c1ccc(OCCNO[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)cc1)c1ccccc1
InChIInChI=1S/C30H33NO9/c1-2-23(18-6-4-3-5-7-18)24(19-8-12-21(32)13-9-19)20-10-14-22(15-11-20)38-17-16-31-40-30-27(35)25(33)26(34)28(39-30)29(36)37/h3-15,25-28,30-35H,2,16-17H2,1H3,(H,36,37)/b24-23+/t25-,26-,27+,28-,30-/m1/s1
InChIKeyZGQCEPMGLPXICX-JKDWGCCSSA-N
MW551.59 g/mol
LogP2.55
Rot. Bonds11

About (2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[2-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethylamino]oxyoxane-2-carboxylic acid

(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[2-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethylamino]oxyoxane-2-carboxylic acid (PubChem CID 165361840) has the molecular formula C30H33NO9 and a molecular weight of 551.59 g/mol. Its IUPAC name is (2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[2-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethylamino]oxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[2-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethylamino]oxyoxane-2-carboxylic acid
PubChem CID165361840
Molecular FormulaC30H33NO9
Molecular Weight551.59 g/mol
Exact Mass551.22
IUPAC Name(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[2-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethylamino]oxyoxane-2-carboxylic acid
SMILESCC/C(=C(/c1ccc(O)cc1)c1ccc(OCCNO[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)cc1)c1ccccc1
InChIInChI=1S/C30H33NO9/c1-2-23(18-6-4-3-5-7-18)24(19-8-12-21(32)13-9-19)20-10-14-22(15-11-20)38-17-16-31-40-30-27(35)25(33)26(34)28(39-30)29(36)37/h3-15,25-28,30-35H,2,16-17H2,1H3,(H,36,37)/b24-23+/t25-,26-,27+,28-,30-/m1/s1
InChIKeyZGQCEPMGLPXICX-JKDWGCCSSA-N
XLogP2.55
TPSA157.94 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.59
LogP ≤ 52.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[2-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethylamino]oxyoxane-2-carboxylic acid with MolForge

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Related Compounds

(2R,3R,4R,5S,6R)-6-[4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 165361842
(2S,3S,4S,5R,6S)-6-[4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-1-phenylbut-1-en-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 102282941
(2S,3S,4S,5R,6S)-6-[3-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 71749356
N-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]formamide
CID 176680471
4-[(Z)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol;hydrochloride
CID 54613017
4-[(Z)-1-[4-(2-chloroethoxy)phenyl]-2-phenylbut-1-enyl]phenol
CID 6372844
3-[(E)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 3035880
3-[(Z)-1-[4-[2-(ethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 13106546
ethane;N-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N-methylpropanamide
CID 143870405
1-butoxy-4-[(Z)-1,2-diphenylbut-1-enyl]benzene
CID 149186227
acetic acid;4-(1,2-diphenylbut-1-enyl)phenol
CID 71332420
N-amino-N-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]carbamoyl iodide
CID 167109919

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[2-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethylamino]oxyoxane-2-carboxylic acid?
The IUPAC name of (2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[2-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethylamino]oxyoxane-2-carboxylic acid (CID 165361840) is (2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[2-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethylamino]oxyoxane-2-carboxylic acid.
What is the SMILES notation for (2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[2-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethylamino]oxyoxane-2-carboxylic acid?
The canonical SMILES for (2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[2-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethylamino]oxyoxane-2-carboxylic acid is CC/C(=C(/c1ccc(O)cc1)c1ccc(OCCNO[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)cc1)c1ccccc1.
What is the InChIKey of (2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[2-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethylamino]oxyoxane-2-carboxylic acid?
The InChIKey is ZGQCEPMGLPXICX-JKDWGCCSSA-N. The full InChI is InChI=1S/C30H33NO9/c1-2-23(18-6-4-3-5-7-18)24(19-8-12-21(32)13-9-19)20-10-14-22(15-11-20)38-17-16-31-40-30-27(35)25(33)26(34)28(39-30)29(36)37/h3-15,25-28,30-35H,2,16-17H2,1H3,(H,36,37)/b24-23+/t25-,26-,27+,28-,30-/m1/s1.
What are the key properties of (2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[2-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethylamino]oxyoxane-2-carboxylic acid?
(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[2-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethylamino]oxyoxane-2-carboxylic acid has a molecular weight of 551.59 g/mol, XLogP of 2.55, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[2-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethylamino]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 165361840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).