Metabolite Digoxigenin bisdigitoxoside

Name

Digoxigenin bisdigitoxoside

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

PPY8HS8NF3

CAS number

Not Available

Weight

Average: 650.806
Monoisotopic: 650.366612559

Chemical Formula

C₃₅H₅₄O₁₁

InChI Key

NTSBMKIZRSBFTA-AIDOXSFESA-N

InChI

InChI=1S/C35H54O11/c1-17-31(40)25(36)14-30(43-17)46-32-18(2)44-29(15-26(32)37)45-21-7-9-33(3)20(12-21)5-6-23-24(33)13-27(38)34(4)22(8-10-35(23,34)41)19-11-28(39)42-16-19/h11,17-18,20-27,29-32,36-38,40-41H,5-10,12-16H2,1-4H3/t17-,18-,20-,21+,22-,23-,24+,25+,26+,27-,29+,30+,31-,32-,33+,34+,35+/m1/s1

IUPAC Name

4-[(1R,3aS,3bR,5aR,7S,9aS,9bS,11R,11aS)-7-{[(2R,4S,5S,6R)-5-{[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-3a,11-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2,5-dihydrofuran-2-one

SMILES

[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@]([H])(CC[C@]4(C)[C@@]3([H])C[C@@]([H])(O)[C@]12C)O[C@@]1([H])C[C@]([H])(O)[C@]([H])(O[C@@]2([H])C[C@]([H])(O)[C@]([H])(O)[C@@]([H])(C)O2)[C@@]([H])(C)O1)C1=CC(=O)OC1

Reactions

Digoxin

Digoxigenin bisdigitoxoside

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0f89-0001019000-16e33ab2970a7fa44956
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00kb-0001069000-367763129d12cded5492
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0uyi-0321029000-dfe6c126ed74d963c2fa
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0301149000-93281b2a9418cc1dffc3
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0un9-3928544000-6dd9b5a5d19b1f1ae858
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-069s-1900246000-5c044700e2d441541f1b

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	254.4369579	predicted	DarkChem Lite v0.1.0
[M-H]-	215.23705	predicted	DeepCCS 1.0 (2019)
[M+H]+	255.7059579	predicted	DarkChem Lite v0.1.0
[M+H]+	216.96075	predicted	DeepCCS 1.0 (2019)
[M+Na]+	255.4729579	predicted	DarkChem Lite v0.1.0
[M+Na]+	223.12842	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 83952
BindingDB: 231663
ChEMBL: CHEMBL1151
ZINC: ZINC000049864993

Predicted Properties

Property	Value	Source
Water Solubility	0.122 mg/mL	ALOGPS
logP	1.27	ALOGPS
logP	2.19	Chemaxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	9.85	Chemaxon
pKa (Strongest Basic)	-3	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	10	Chemaxon
Hydrogen Donor Count	5	Chemaxon
Polar Surface Area	164.37 Å²	Chemaxon
Rotatable Bond Count	5	Chemaxon
Refractivity	163.87 m³·mol^-1	Chemaxon
Polarizability	70.67 Å³	Chemaxon
Number of Rings	7	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Digoxigenin bisdigitoxoside

Structure for Digoxigenin bisdigitoxoside

Collision Cross Sections (CCS)