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N-Demethylechitamine

CAT: 0926-KCA04888-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-KCA04888-02Size:10 mg
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CAS Number
60048-88-6
MDL Number
MFCD17214797
Smiles
CC=C1CN2CCC34C2 (C (CC1C3 (CO) C (=O) OC) O) NC5=CC=CC=C45
Molecular Formula
C21H26N2O4
Molecular Weight
370.4 g/mol
Controlled
No

Chemical Information

N(4)-Demethylechitamine

N(4)-demethylechitamine is a member of carbazoles. It has a role as a metabolite.

CAS Number60048-88-6
PubChem CID70698176
IUPAC Namemethyl (1S,9R,10S,12S,13E,18R)-13-ethylidene-10-hydroxy-18-(hydroxymethyl)-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate
Molecular FormulaC21H26N2O4
Molecular Weight370.4
XLogP0.7
Topological Polar Surface Area82
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Heavy Atom Count27
Formal Charge0
Complexity696
SMILES
C/C=C\1/CN2CC[C@@]34[C@@]2([C@H](C[C@@H]1[C@@]3(CO)C(=O)OC)O)NC5=CC=CC=C45
InChI
InChI=1S/C21H26N2O4/c1-3-13-11-23-9-8-20-14-6-4-5-7-16(14)22-21(20,23)17(25)10-15(13)19(20,12-24)18(26)27-2/h3-7,15,17,22,24-25H,8-12H2,1-2H3/b13-3-/t15-,17-,19-,20-,21-/m0/s1
InChIKey
VZZBVNLFHYEUHM-CEYJTUKCSA-N
Chemical Structure
2D Structure
2D structure of N(4)-Demethylechitamine
CAS: 60048-88-6
CID: 70698176
Formula: C21H26N2O4
MW: 370.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight370.4
XLogP30.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Exact Mass370.18925731
Monoisotopic Mass370.18925731
Topological Polar Surface Area82 Ų
Heavy Atom Count27
Formal Charge0
Complexity696
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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