Metabolite Teniposide catechol derivative

Name

Teniposide catechol derivative

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 642.627
Monoisotopic: 642.140711736

Chemical Formula

C₃₁H₃₀O₁₃S

InChI Key

HFNGFXBXLSRAKX-LRXLMJOTSA-N

InChI

InChI=1S/C31H30O13S/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/h2-8,15,20,22-23,25-28,30-35H,9-11H2,1H3/t15-,20+,22+,23-,25+,26+,27+,28+,30?,31-/m0/s1

IUPAC Name

(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}-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

[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, Negative (Annotated)	Predicted LC-MS/MS	splash10-00rf-0069008000-1946b88541dd80f967ae
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0009000000-f919c8fc30323f5f7568
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00kf-0067029000-e7b006f696cc927e055a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0096-2651069000-05c4d9f1fef63722a87e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0092001000-283750eef37d40e36247
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00kb-0297033000-b612e045eeb13c8c1916

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	226.27196	predicted	DeepCCS 1.0 (2019)
[M+H]+	228.16737	predicted	DeepCCS 1.0 (2019)
[M+Na]+	234.10368	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 59695372

Predicted Properties

Property	Value	Source
Water Solubility	0.0962 mg/mL	ALOGPS
logP	1.75	ALOGPS
logP	2.64	Chemaxon
logS	-3.8	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	5	Chemaxon
Refractivity	151.13 m³·mol^-1	Chemaxon
Polarizability	62.61 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 catechol derivative

Structure for Teniposide catechol derivative

Collision Cross Sections (CCS)