Metabolite 3'-demethyletoposide

Name

3'-demethyletoposide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 574.53
Monoisotopic: 574.168641046

Chemical Formula

C₂₈H₃₀O₁₃

InChI Key

CYOJPLOJEPTJMM-RCQFJHMNSA-N

InChI

InChI=1S/C28H30O13/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/h3-6,10,14,19-21,23-26,28-32H,7-9H2,1-2H3/t10-,14?,19?,20+,21?,23-,24-,25+,26?,28?/m1/s1

IUPAC Name

(10S,16R)-16-{[(2R,7R,8R)-7,8-dihydroxy-2-methyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-6-yl]oxy}-10-(3,4-dihydroxy-5-methoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1,3(7),8-trien-12-one

SMILES

COC1=CC(=CC(O)=C1O)[C@@H]1C2C(COC2=O)[C@@H](OC2OC3CO[C@@H](C)OC3[C@H](O)[C@H]2O)C2=CC3=C(OCO3)C=C12

Reactions

Etoposide

3'-demethyletoposide

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0r03-2901080000-fb1028cf88b4e53c22e0
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-002r-0129040000-6c7237929ea96dfda703
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-0000090000-79d2b05f6631c5afafa8
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-016r-0237090000-82f10036c9bc51c18ffe
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-05i0-2201190000-4c66b57733d3e4597a5b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-003r-0393110000-c426907afbfe30d8626b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01ba-0249270000-523d5c510fb9911b91f3

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	246.4550929	predicted	DarkChem Lite v0.1.0
[M-H]-	227.75072	predicted	DeepCCS 1.0 (2019)
[M+H]+	246.9962929	predicted	DarkChem Lite v0.1.0
[M+H]+	229.63219	predicted	DeepCCS 1.0 (2019)
[M+Na]+	245.9666929	predicted	DarkChem Lite v0.1.0
[M+Na]+	235.26192	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0061028
ChemSpider: 35031831
ChEBI: 172747

Predicted Properties

Property	Value	Source
Water Solubility	1.1 mg/mL	ALOGPS
logP	1.63	ALOGPS
logP	1.01	Chemaxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	9.47	Chemaxon
pKa (Strongest Basic)	-3.7	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	12	Chemaxon
Hydrogen Donor Count	4	Chemaxon
Polar Surface Area	171.83 Å²	Chemaxon
Rotatable Bond Count	4	Chemaxon
Refractivity	134.54 m³·mol^-1	Chemaxon
Polarizability	56.36 Å³	Chemaxon
Number of Rings	7	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite 3'-demethyletoposide

Structure for 3'-demethyletoposide

Collision Cross Sections (CCS)