Metabolite Demethyl deoxydaunorubicinol aglycone-4-O-sulfate

Name
Demethyl deoxydaunorubicinol aglycone-4-O-sulfate
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 450.42
Monoisotopic: 450.063165113
Chemical Formula
C20H18O10S
InChI Key
ZDQZCNKYCKAJNG-CJJBOKGMSA-L
InChI
InChI=1S/C20H20O10S/c1-8(21)20(26)6-5-9-11(7-20)18(24)14-15(16(9)22)19(25)13-10(17(14)23)3-2-4-12(13)30-31(27,28)29/h2-4,8,21-22,24,26-29H,5-7H2,1H3/p-2/t8?,20-/m1/s1
IUPAC Name
hydroxy({[(8R)-6,8,11-trihydroxy-8-(1-hydroxyethyl)-5,12-dioxo-5,7,8,9,10,12-hexahydrotetracen-1-yl]oxy})-lambda4-sulfanebis(olate)
SMILES
CC(O)[C@@]1(O)CCC2=C(C1)C(O)=C1C(=O)C3=C(C(OS(O)([O-])[O-])=CC=C3)C(=O)C1=C2O
Reactions
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-181.14183
predicted
DeepCCS 1.0 (2019)
[M+H]+184.91649
predicted
DeepCCS 1.0 (2019)
[M+Na]+193.48178
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.413 mg/mLALOGPS
logP1.32ALOGPS
logP2.38Chemaxon
logS-3.1ALOGPS
pKa (Strongest Acidic)8.74Chemaxon
pKa (Strongest Basic)-1.2Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count10Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area190.64 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity106.84 m3·mol-1Chemaxon
Polarizability43.07 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon