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Riddelliin-N-oxid

CAT: 0926-ADA05611-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-ADA05611-01Size:1 mg
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CAS Number
75056-11-0
Smiles
CC=C1CC (=C) C (C (=O) OCC2=CC[N+]3 (C2C (CC3) OC1=O) [O-]) (CO) O
Molecular Formula
C18H23NO7
Molecular Weight
365.4 g/mol
Controlled
No

Chemical Information

Riddelline N-oxide

Riddelliine N-oxide is a pyrrolizine alkaloid that is 13,19-didehydrosenecionane bearing two additional hydroxy substituents at positions 12 and 18, two additional oxo groups at positions 11 and 16 and an N-oxido substituent. It has a role as a Jacobaea metabolite, a mutagen, a genotoxin, a carcinogenic agent, a human xenobiotic metabolite and a rat metabolite. It is a tertiary amine oxide, a primary alcohol, a diol, a tertiary alcohol, an organic heterotricyclic compound, a pyrrolizine alkaloid, a macrocyclic lactone and an olefinic compound. It is functionally related to a riddelliine.

CAS Number75056-11-0
PubChem CID6440301
IUPAC Name(1R,4Z,7S,17R)-4-ethylidene-7-hydroxy-7-(hydroxymethyl)-6-methylidene-14-oxido-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
Molecular FormulaC18H23NO7
Molecular Weight365.4
XLogP-0.4
Topological Polar Surface Area111
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count1
Heavy Atom Count26
Formal Charge0
Complexity712
SMILES
C/C=C\1/CC(=C)[C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(CO)O
InChI
InChI=1S/C18H23NO7/c1-3-12-8-11(2)18(23,10-20)17(22)25-9-13-4-6-19(24)7-5-14(15(13)19)26-16(12)21/h3-4,14-15,20,23H,2,5-10H2,1H3/b12-3-/t14-,15-,18-,19?/m1/s1
InChIKey
NPENPMDVCQGSSO-AHPXGCJSSA-N
Chemical Structure
2D Structure
2D structure of Riddelline N-oxide
CAS: 75056-11-0
CID: 6440301
Formula: C18H23NO7
MW: 365.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight365.4
XLogP3-0.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count1
Exact Mass365.14745207
Monoisotopic Mass365.14745207
Topological Polar Surface Area111 Ų
Heavy Atom Count26
Formal Charge0
Complexity712
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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