Metabolite Ertugliflozin M5b metabolite

Name

Ertugliflozin M5b metabolite

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 584.96
Monoisotopic: 584.1296687

Chemical Formula

C₂₆H₂₉ClO₁₃

InChI Key

XMOYJHOQNLOLGR-BRAJXXEJSA-N

InChI

InChI=1S/C26H29ClO13/c27-15-6-3-13(8-12(15)7-11-1-4-14(29)5-2-11)26-22(34)20(21(33)25(9-28,40-26)10-37-26)39-24-18(32)16(30)17(31)19(38-24)23(35)36/h1-6,8,16-22,24,28-34H,7,9-10H2,(H,35,36)/t16?,17?,18?,19?,20-,21-,22+,24?,25-,26-/m0/s1

IUPAC Name

6-{[(1S,2S,3S,4R,5S)-5-{4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl}-2,4-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

SMILES

OC[C@@]12CO[C@@](O1)([C@H](O)[C@@H](OC1OC(C(O)C(O)C1O)C(O)=O)[C@@H]2O)C1=CC=C(Cl)C(CC2=CC=C(O)C=C2)=C1

Reactions

Ertugliflozin

Ertugliflozin M2 metabolite
- Ertugliflozin M2 metabolite
  
  Ertugliflozin M5a metabolite and Ertugliflozin M5b metabolite

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-1000190000-ea5a4b3c2b49104e3ddb
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00kr-0500090000-8a4a8bbbff08ecbc91c1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-057i-0900120000-fd7b1d38d92b850f77c7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-7016590000-0ba540808744f77480ae
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-002n-4603950000-cd1179316fc2c980aae2
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00lr-7503490000-bae7d4f9f10da0d731ee

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	227.07118	predicted	DeepCCS 1.0 (2019)
[M+H]+	228.96661	predicted	DeepCCS 1.0 (2019)
[M+Na]+	234.70215	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	1.47 mg/mL	ALOGPS
logP	1.05	ALOGPS
logP	0.36	Chemaxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	3.11	Chemaxon
pKa (Strongest Basic)	-3.7	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	13	Chemaxon
Hydrogen Donor Count	8	Chemaxon
Polar Surface Area	215.83 Å²	Chemaxon
Rotatable Bond Count	7	Chemaxon
Refractivity	132.12 m³·mol^-1	Chemaxon
Polarizability	56.32 Å³	Chemaxon
Number of Rings	5	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite Ertugliflozin M5b metabolite

Structure for Ertugliflozin M5b metabolite

Collision Cross Sections (CCS)