Metabolite Doxorubicine hydroxyaglycone

Name

Doxorubicine hydroxyaglycone

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

X023T6C35L

CAS number

Not Available

Weight

Average: 414.3622
Monoisotopic: 414.095082174

Chemical Formula

C₂₁H₁₈O₉

InChI Key

IBZGBXXTIGCACK-CWKPULSASA-N

InChI

InChI=1S/C21H18O9/c1-30-11-4-2-3-8-14(11)20(28)16-15(17(8)25)18(26)9-5-21(29,12(24)7-22)6-10(23)13(9)19(16)27/h2-4,10,22-23,26-27,29H,5-7H2,1H3/t10-,21-/m0/s1

IUPAC Name

(8S,10S)-6,8,10,11-tetrahydroxy-8-(2-hydroxyacetyl)-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)(C[C@@H]3O)C(=O)CO)C(O)=C1C2=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0a5i-3209000000-b9944521cb0e73504010
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004j-0009000000-db4d3f1f9647271b5dc8
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0900-3009500000-58e3442fbed691d308f5
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00mt-0029100000-2a0aac146d7f6d5981b8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0ktg-3009000000-cdc914d08b76a96f7488
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-02ta-0395000000-725b528352abda4a4e52
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-1129000000-f6e4b9ccee0fa44ad270

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	212.8191765	predicted	DarkChem Lite v0.1.0
[M-H]-	187.15837	predicted	DeepCCS 1.0 (2019)
[M+H]+	215.1491765	predicted	DarkChem Lite v0.1.0
[M+H]+	189.55394	predicted	DeepCCS 1.0 (2019)
[M+Na]+	212.3711765	predicted	DarkChem Lite v0.1.0
[M+Na]+	195.46645	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 65332
ChEBI: 165223
ChEMBL: CHEMBL3544660
ZINC: ZINC000005208369

Predicted Properties

Property	Value	Source
Water Solubility	1.16 mg/mL	ALOGPS
logP	1.09	ALOGPS
logP	1.43	Chemaxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	8.33	Chemaxon
pKa (Strongest Basic)	-3.3	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	9	Chemaxon
Hydrogen Donor Count	5	Chemaxon
Polar Surface Area	161.59 Å²	Chemaxon
Rotatable Bond Count	3	Chemaxon
Refractivity	103.58 m³·mol^-1	Chemaxon
Polarizability	40.38 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 Doxorubicine hydroxyaglycone

Structure for Doxorubicine hydroxyaglycone

Collision Cross Sections (CCS)