Metabolite 9-O-demethylemetine

Name

9-O-demethylemetine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 498.664
Monoisotopic: 498.30937246

Chemical Formula

C₂₉H₄₂N₂O₅

InChI Key

HIGZXUUOCLGFOY-UHFFFAOYSA-N

InChI

InChI=1S/C29H42N2O5/c1-6-18-17-31-10-8-21-14-25(34-3)27(36-5)16-29(21,32)28(31)13-20(18)11-23-22-15-26(35-4)24(33-2)12-19(22)7-9-30-23/h12,14-16,18,20-21,23,28,30,32H,6-11,13,17H2,1-5H3

IUPAC Name

2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-3-ethyl-9,10-dimethoxy-1H,2H,3H,4H,6H,7H,7aH,11aH,11bH-pyrido[2,1-a]isoquinolin-11a-ol

SMILES

CCC1CN2CCC3C=C(OC)C(OC)=CC3(O)C2CC1CC1NCCC2=C1C=C(OC)C(OC)=C2

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0000900000-229cd3ea12e61922763b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0000900000-0d545ef7613c2e36b6cb
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0005-0040900000-cb515627d6c26320d31a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0000900000-e05dbfdf5e784e96f3fc
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-052p-0341900000-301f8adcd20f269a2b20
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0f6x-0201900000-951474c239ab2f37bde8

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	210.58519	predicted	DeepCCS 1.0 (2019)
[M+H]+	212.94319	predicted	DeepCCS 1.0 (2019)
[M+Na]+	219.37173	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.011 mg/mL	ALOGPS
logP	3.31	ALOGPS
logP	2.28	Chemaxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	13.41	Chemaxon
pKa (Strongest Basic)	9.99	Chemaxon
Physiological Charge	2	Chemaxon
Hydrogen Acceptor Count	7	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	72.42 Å²	Chemaxon
Rotatable Bond Count	7	Chemaxon
Refractivity	144.2 m³·mol^-1	Chemaxon
Polarizability	56.79 Å³	Chemaxon
Number of Rings	5	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite 9-O-demethylemetine

Structure for 9-O-demethylemetine

Collision Cross Sections (CCS)