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Samandarone

CAT: 0013-GTR19192749-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19192749-02Size:50 mg
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Description
Samandarone is a principal steroidal alkaloid isolated from the European fire salamander, Salamandra salamandra terrestris. This natural product is utilized in biochemical research to study amphibian chemical defense mechanisms and alkaloid biosynthesis, serving as a reference standard in both in vitro and in vivo experimental models.
CAS Number
467-52-7
Field of Research
Infectious Disease & Virology
Smiles
C[C@@]12[C@@]3 ([C@] ([C@]4 ([C@] (C) (CC3) CC (=O) C4) [H]) (CC[C@@]1 (C[C@@]5 (O[C@]2 (CN5) [H]) [H]) [H]) [H]) [H]
Molecular Formula
C19H29NO2
Molecular Weight
303.44
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Samandarone

structure in first source

CAS Number467-52-7
PubChem CID12315228
IUPAC Name(1R,2S,3S,6R,10S,11S,14R,16S)-2,6-dimethyl-19-oxa-17-azapentacyclo[14.2.1.02,14.03,11.06,10]nonadecan-8-one
Molecular FormulaC19H29NO2
Molecular Weight303.4
XLogP3.3
Topological Polar Surface Area38.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count22
Formal Charge0
Complexity520
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC(=O)C2)CC[C@H]4[C@@]3([C@@H]5CN[C@H](C4)O5)C
InChI
InChI=1S/C19H29NO2/c1-18-6-5-14-13(15(18)8-12(21)9-18)4-3-11-7-17-20-10-16(22-17)19(11,14)2/h11,13-17,20H,3-10H2,1-2H3/t11-,13-,14+,15+,16+,17+,18-,19+/m1/s1
InChIKey
XWTQFFNBWQHSFL-ZZOJTZHCSA-N
Chemical Structure
2D Structure
2D structure of Samandarone
CAS: 467-52-7
CID: 12315228
Formula: C19H29NO2
MW: 303.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight303.4
XLogP33.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass303.219829168
Monoisotopic Mass303.219829168
Topological Polar Surface Area38.3 Ų
Heavy Atom Count22
Formal Charge0
Complexity520
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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