Metabolite Daunorubicinol aglycone

Name
Daunorubicinol aglycone
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
228PJ9T8WQ
CAS number
Not Available
Weight
Average: 400.383
Monoisotopic: 400.115817604
Chemical Formula
C21H20O8
InChI Key
OWCHPBVMSHIYCQ-VNMREYGJSA-N
InChI
InChI=1S/C21H20O8/c1-8(22)21(28)6-10-13(11(23)7-21)19(26)16-15(18(10)25)17(24)9-4-3-5-12(29-2)14(9)20(16)27/h3-5,8,11,22-23,25-26,28H,6-7H2,1-2H3/t8?,11-,21-/m0/s1
IUPAC Name
(8S,10S)-6,8,10,11-tetrahydroxy-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)(C[C@@H]3O)C(C)O)C(O)=C1C2=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0gb9-0009600000-95df68fb8679c52bbc69
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0019000000-6a9b4b479ec593940aa8
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0019000000-0140534bf9cba69749a9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0029000000-c36ab10038628879abae
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0295000000-cf75e5ec9d029e1e5145
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-1129000000-8476d6996c7fc10b4bb0
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-186.3209
predicted
DeepCCS 1.0 (2019)
[M+H]+188.71648
predicted
DeepCCS 1.0 (2019)
[M+Na]+194.62901
predicted
DeepCCS 1.0 (2019)
ChemSpider
129794
Predicted Properties
PropertyValueSource
Water Solubility1.1 mg/mLALOGPS
logP2.36ALOGPS
logP1.87Chemaxon
logS-2.6ALOGPS
pKa (Strongest Acidic)8.65Chemaxon
pKa (Strongest Basic)-3.1Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area144.52 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity102.8 m3·mol-1Chemaxon
Polarizability40.23 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon