Metabolite Doxorubicinol deoxaglycone

Name

Doxorubicinol deoxaglycone

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 400.3787
Monoisotopic: 400.115817616

Chemical Formula

C₂₁H₂₀O₈

InChI Key

IGJIPNOEJDYNRR-QUXALOBESA-N

InChI

InChI=1S/C21H20O8/c1-29-12-4-2-3-10-14(12)20(27)16-15(18(10)25)19(26)11-7-21(28,13(23)8-22)6-5-9(11)17(16)24/h2-4,13,22-24,26,28H,5-8H2,1H3/t13?,21-/m1/s1

IUPAC Name

(8R)-8-(1,2-dihydroxyethyl)-6,8,11-trihydroxy-1-methoxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione

SMILES

COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(CC3)C(O)CO)C(O)=C1C2=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-001i-4219000000-517b507005bcaad95cb4
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0uxr-0008900000-3e2cc95e023ebae1df00
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0009000000-f62e9ff52112a6ed37ce
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-006t-0079300000-873f7550632da5195eaf
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0f6t-0009000000-f20ba35556bad3072bab
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-05fr-0129000000-36e9bc0d999402711dd6
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-2195000000-434c8fce0447573fceff

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	182.253	predicted	DeepCCS 1.0 (2019)
[M+H]+	184.64856	predicted	DeepCCS 1.0 (2019)
[M+Na]+	190.56108	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 23935799
ChEMBL: CHEMBL3508143

Predicted Properties

Property	Value	Source
Water Solubility	0.541 mg/mL	ALOGPS
logP	1.92	ALOGPS
logP	2.12	Chemaxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	8.75	Chemaxon
pKa (Strongest Basic)	-3	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	8	Chemaxon
Hydrogen Donor Count	5	Chemaxon
Polar Surface Area	144.52 Å²	Chemaxon
Rotatable Bond Count	3	Chemaxon
Refractivity	102.87 m³·mol^-1	Chemaxon
Polarizability	40.33 Å³	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Doxorubicinol deoxaglycone

Structure for Doxorubicinol deoxaglycone

Collision Cross Sections (CCS)