Metabolite Deoxydaunorubicinol aglycone

Name

Deoxydaunorubicinol aglycone

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 384.384
Monoisotopic: 384.120902984

Chemical Formula

C₂₁H₂₀O₇

InChI Key

FCGIQQFXNIJXMK-SSKGYDFUSA-N

InChI

InChI=1S/C21H20O7/c1-9(22)21(27)7-6-10-12(8-21)19(25)15-16(17(10)23)20(26)14-11(18(15)24)4-3-5-13(14)28-2/h3-5,9,22-23,25,27H,6-8H2,1-2H3/t9?,21-/m1/s1

IUPAC Name

(8R)-6,8,11-trihydroxy-8-(1-hydroxyethyl)-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(C)O)C(O)=C1C2=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014j-0009000000-7497c68e5a324b616fd3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0009000000-4692fc5d3fb37d21d464
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0019000000-6298702f4a9393fdd76e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0039000000-16e45753a60d5d2b0842
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-1194000000-ac1620d9586b634875b0
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-05fs-0129000000-f9f435988171136996a9

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	206.8457339	predicted	DarkChem Lite v0.1.0
[M-H]-	206.8457339	predicted	DarkChem Lite v0.1.0
[M-H]-	182.51317	predicted	DeepCCS 1.0 (2019)
[M-H]-	182.51317	predicted	DeepCCS 1.0 (2019)
[M-H]-	182.51317	predicted	DeepCCS 1.0 (2019)
[M-H]-	182.51317	predicted	DeepCCS 1.0 (2019)
[M-H]-	182.51317	predicted	DeepCCS 1.0 (2019)
[M-H]-	182.51317	predicted	DeepCCS 1.0 (2019)
[M-H]-	182.51317	predicted	DeepCCS 1.0 (2019)
[M-H]-	182.51317	predicted	DeepCCS 1.0 (2019)
[M+H]+	208.3125339	predicted	DarkChem Lite v0.1.0
[M+H]+	208.3125339	predicted	DarkChem Lite v0.1.0
[M+H]+	184.90875	predicted	DeepCCS 1.0 (2019)
[M+H]+	184.90875	predicted	DeepCCS 1.0 (2019)
[M+H]+	184.90875	predicted	DeepCCS 1.0 (2019)
[M+H]+	184.90875	predicted	DeepCCS 1.0 (2019)
[M+H]+	184.90875	predicted	DeepCCS 1.0 (2019)
[M+H]+	184.90875	predicted	DeepCCS 1.0 (2019)
[M+H]+	184.90875	predicted	DeepCCS 1.0 (2019)
[M+H]+	184.90875	predicted	DeepCCS 1.0 (2019)
[M+Na]+	206.0907339	predicted	DarkChem Lite v0.1.0
[M+Na]+	206.0907339	predicted	DarkChem Lite v0.1.0
[M+Na]+	190.82129	predicted	DeepCCS 1.0 (2019)
[M+Na]+	190.82129	predicted	DeepCCS 1.0 (2019)
[M+Na]+	190.82129	predicted	DeepCCS 1.0 (2019)
[M+Na]+	190.82129	predicted	DeepCCS 1.0 (2019)
[M+Na]+	190.82129	predicted	DeepCCS 1.0 (2019)
[M+Na]+	190.82129	predicted	DeepCCS 1.0 (2019)
[M+Na]+	190.82129	predicted	DeepCCS 1.0 (2019)
[M+Na]+	190.82129	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 8515428

Predicted Properties

Property	Value	Source
Water Solubility	0.27 mg/mL	ALOGPS
logP	2.57	ALOGPS
logP	3.17	Chemaxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	8.75	Chemaxon
pKa (Strongest Basic)	-3.1	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	7	Chemaxon
Hydrogen Donor Count	4	Chemaxon
Polar Surface Area	124.29 Å²	Chemaxon
Rotatable Bond Count	2	Chemaxon
Refractivity	101.33 m³·mol^-1	Chemaxon
Polarizability	39.57 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 Deoxydaunorubicinol aglycone

Structure for Deoxydaunorubicinol aglycone

Collision Cross Sections (CCS)