Metabolite Etoposide ortho-quinone

Name
Etoposide ortho-quinone
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 572.5141
Monoisotopic: 572.152990982
Chemical Formula
C28H28O13
InChI Key
SBLYXIKLMHGUJZ-FMEAWWTOSA-N
InChI
InChI=1S/C28H28O13/c1-10-35-8-19-26(39-10)23(31)24(32)28(40-19)41-25-13-6-17-16(37-9-38-17)5-12(13)20(21-14(25)7-36-27(21)33)11-3-15(29)22(30)18(4-11)34-2/h3-6,10,14,19-21,23-26,28,31-32H,7-9H2,1-2H3/t10-,14+,19-,20-,21+,23-,24-,25-,26-,28+/m1/s1
IUPAC Name
5-[(10R,11R,15R,16S)-16-{[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-6-yl]oxy}-12-oxo-4,6,13-trioxatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1,3(7),8-trien-10-yl]-3-methoxycyclohexa-3,5-diene-1,2-dione
SMILES
[H][C@]12COC(=O)[C@]1([H])[C@H](C1=CC(=O)C(=O)C(OC)=C1)C1=CC3=C(OCO3)C=C1[C@H]2O[C@@H]1O[C@]2([H])CO[C@@H](C)O[C@@]2([H])[C@H](O)[C@H]1O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0r0c-1901170000-3674faf7d91791b83e1c
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0079-0119040000-ef6ff1b12d44d8adeb84
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0000090000-4233f46341a099d4a376
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-01b9-0226090000-daa34db0f733f5b11668
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00dl-2200190000-7010f56352926413082f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00lr-0595120000-e773d7b081705a561e2f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014j-0349250000-f9e7cf0e264b236667aa
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-222.02893
predicted
DeepCCS 1.0 (2019)
[M+H]+223.92435
predicted
DeepCCS 1.0 (2019)
[M+Na]+229.70229
predicted
DeepCCS 1.0 (2019)
ChemSpider
31126076
ChEMBL
CHEMBL3085390
ZINC
ZINC000077292366
Predicted Properties
PropertyValueSource
Water Solubility2.15 mg/mLALOGPS
logP0.94ALOGPS
logP0.46Chemaxon
logS-2.4ALOGPS
pKa (Strongest Acidic)12.28Chemaxon
pKa (Strongest Basic)-3.7Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count12Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area165.51 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity135.19 m3·mol-1Chemaxon
Polarizability54.86 Å3Chemaxon
Number of Rings7Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon