Metabolite Dihydrodigoxin

Name

Dihydrodigoxin

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

42R45Q8ZZ2

CAS number

Not Available

Weight

Average: 782.9543
Monoisotopic: 782.44525682

Chemical Formula

C₄₁H₆₆O₁₄

InChI Key

QYVJGQUFXQMOOE-UHFFFAOYSA-N

InChI

InChI=1S/C41H66O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h19-31,33-38,42-45,47-48H,6-18H2,1-5H3

IUPAC Name

4-(7-{[5-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-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)oxolan-2-one

SMILES

CC1OC(CC(O)C1O)OC1C(O)CC(OC2C(O)CC(OC3CCC4(C)C(CCC5C4CC(O)C4(C)C(CCC54O)C4COC(=O)C4)C3)OC2C)OC1C

Reactions

Digoxin

Dihydrodigoxin

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00lr-0001001900-151cc9552fdafe165a83
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0201025900-018ff647ff5c4fd7586e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00lr-0830010900-4a9f3c1b27e0e296aaa2
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0059-1911026700-d4eb2508e79be59052e0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-1824051900-6f9e4bb96edf158b862f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001r-2520226900-cd2c8a8ed118762e7ce1

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	276.4240791	predicted	DarkChem Lite v0.1.0
[M-H]-	271.09653	predicted	DeepCCS 1.0 (2019)
[M+H]+	275.2381791	predicted	DarkChem Lite v0.1.0
[M+H]+	273.2136	predicted	DeepCCS 1.0 (2019)
[M+Na]+	275.5417791	predicted	DarkChem Lite v0.1.0
[M+Na]+	278.954	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0041879
ChemSpider: 83256

Predicted Properties

Property	Value	Source
Water Solubility	0.131 mg/mL	ALOGPS
logP	1.17	ALOGPS
logP	2.1	Chemaxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	12.98	Chemaxon
pKa (Strongest Basic)	-3	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	13	Chemaxon
Hydrogen Donor Count	6	Chemaxon
Polar Surface Area	203.06 Å²	Chemaxon
Rotatable Bond Count	7	Chemaxon
Refractivity	192.48 m³·mol^-1	Chemaxon
Polarizability	85.08 Å³	Chemaxon
Number of Rings	8	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite Dihydrodigoxin

Structure for Dihydrodigoxin

Collision Cross Sections (CCS)