Metabolite Teniposide o-quinone derivative

Name

Teniposide o-quinone derivative

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 640.611
Monoisotopic: 640.125061672

Chemical Formula

C₃₁H₂₈O₁₃S

InChI Key

SUZOUIWTKWTHGX-LRXLMJOTSA-N

InChI

InChI=1S/C31H28O13S/c1-37-19-6-12(5-16(32)24(19)33)22-13-7-17-18(41-11-40-17)8-14(13)27(15-9-38-29(36)23(15)22)43-31-26(35)25(34)28-20(42-31)10-39-30(44-28)21-3-2-4-45-21/h2-8,15,20,22-23,25-28,30-31,34-35H,9-11H2,1H3/t15-,20+,22+,23-,25+,26+,27+,28+,30?,31-/m0/s1

IUPAC Name

5-[(10R,11R,15R,16S)-16-{[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-(thiophen-2-yl)-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])COC(O[C@@]2([H])[C@H](O)[C@H]1O)C1=CC=CS1

Reactions

Teniposide

Teniposide catechol derivative
- Teniposide catechol derivative
  
  Teniposide o-quinone derivative

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014r-0009001000-54cf11b56623485a810c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0080-0069008000-353179f06498686c12a6
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00kf-0055019000-3517b4dbfaa9dfffdc69
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01y9-1531059000-442d5f7f3ca7174d3e00
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0193001000-cc59eebed230369fb6d5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0269114000-6190c32bc9698ec76909

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	228.08891	predicted	DeepCCS 1.0 (2019)
[M+H]+	229.98433	predicted	DeepCCS 1.0 (2019)
[M+Na]+	235.89665	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 59695373

Predicted Properties

Property	Value	Source
Water Solubility	0.0535 mg/mL	ALOGPS
logP	1.78	ALOGPS
logP	2.08	Chemaxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	12.27	Chemaxon
pKa (Strongest Basic)	-3.7	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	12	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	165.51 Å²	Chemaxon
Rotatable Bond Count	5	Chemaxon
Refractivity	151.78 m³·mol^-1	Chemaxon
Polarizability	61.7 Å³	Chemaxon
Number of Rings	8	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Teniposide o-quinone derivative

Structure for Teniposide o-quinone derivative

Collision Cross Sections (CCS)