Metabolite EGT0002149

Name
EGT0002149
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 641.06
Monoisotopic: 640.192269
Chemical Formula
C30H37ClO13
InChI Key
VLTWEOGYQAUWPX-AXLOFEGASA-N
InChI
InChI=1S/C30H37ClO13/c31-19-8-3-15(12-16(19)11-14-1-4-17(5-2-14)40-9-10-41-18-6-7-18)26-25(37)27(21(33)20(13-32)42-26)43-30-24(36)22(34)23(35)28(44-30)29(38)39/h1-5,8,12,18,20-28,30,32-37H,6-7,9-11,13H2,(H,38,39)/t20-,21-,22+,23+,24-,25+,26+,27+,28+,30?/m1/s1
IUPAC Name
(2S,3S,4S,5R)-6-{[(2S,3S,4R,5R,6R)-2-(4-chloro-3-{[4-(2-cyclopropoxyethoxy)phenyl]methyl}phenyl)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES
OC[C@H]1O[C@H]([C@H](O)[C@@H](OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@@H]1O)C1=CC=C(Cl)C(CC2=CC=C(OCCOC3CC3)C=C2)=C1
Reactions
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.236 mg/mLALOGPS
logP1.45ALOGPS
logP0.72Chemaxon
logS-3.4ALOGPS
pKa (Strongest Acidic)3.2Chemaxon
pKa (Strongest Basic)-3Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count13Chemaxon
Hydrogen Donor Count7Chemaxon
Polar Surface Area204.83 Å2Chemaxon
Rotatable Bond Count12Chemaxon
Refractivity150.72 m3·mol-1Chemaxon
Polarizability64.24 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon