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(+) -Affinisine

CAT: 0926-CAA91211-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-CAA91211-02Size:25 mg
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CAS Number
2912-11-0
MDL Number
MFCD01674078
Smiles
COC (=O) CC1=C (C (=CC (=C1) Cl) OC (F) F) Cl
Molecular Formula
C20H24N2O
Molecular Weight
308.40 g/mol
Controlled
No

Chemical Information

Affinisine

affinisine has been reported in Tabernaemontana catharinensis, Tabernaemontana heterophylla, and other organisms with data available.

CAS Number2912-11-0
PubChem CID12000107
IUPAC Name[(1S,12S,13R,14R,15E)-15-ethylidene-3-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]methanol
Molecular FormulaC20H24N2O
Molecular Weight308.4
XLogP2
Topological Polar Surface Area28.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count23
Formal Charge0
Complexity518
SMILES
C/C=C\1/CN2[C@H]3C[C@@H]1[C@H]([C@@H]2CC4=C3N(C5=CC=CC=C45)C)CO
InChI
InChI=1S/C20H24N2O/c1-3-12-10-22-18-9-15-13-6-4-5-7-17(13)21(2)20(15)19(22)8-14(12)16(18)11-23/h3-7,14,16,18-19,23H,8-11H2,1-2H3/b12-3-/t14-,16+,18-,19-/m0/s1
InChIKey
UVWQYWHKTZABSO-ILADVTTDSA-N
Chemical Structure
2D Structure
2D structure of Affinisine
CAS: 2912-11-0
CID: 12000107
Formula: C20H24N2O
MW: 308.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight308.4
XLogP32
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass308.188863393
Monoisotopic Mass308.188863393
Topological Polar Surface Area28.4 Ų
Heavy Atom Count23
Formal Charge0
Complexity518
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
T69495-01Affinisine
T125108-01(+) -Affinisine
MBS5790597(+)-Affinisine

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