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Spiramine A (contains ~15% Spiramine B)

CAT: 0926-PEA53128-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-PEA53128-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
114531-28-1
MDL Number
MFCD17214816
Smiles
C[C@@]12[C@@]3 ([C@]4 ([C@]5 ([C@]6 ([C@@] (C3) (O[C@@]4 (N7[C@]1 (OCC7) [H]) [H]) [H]) [C@@H] (OC (C) =O) C (=C) [C@] (C5) (CC6) [H]) [H]) CCC2) [H]
Molecular Formula
C24H33NO4
Molecular Weight
399.5 g/mol
Controlled
No

Chemical Information

Spiramine A

Spiramine A is a diterpenoid. It derives from a hydride of an atisane.

CAS Number114531-28-1
PubChem CID441757
IUPAC Name[(1R,2R,3S,5S,7R,8R,12R,13R,18R,21R)-12-methyl-4-methylidene-14,19-dioxa-17-azaheptacyclo[10.7.2.22,5.02,7.08,18.08,21.013,17]tricosan-3-yl] acetate
Molecular FormulaC24H33NO4
Molecular Weight399.5
XLogP3.5
Topological Polar Surface Area48
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count29
Formal Charge0
Complexity813
SMILES
CC(=O)O[C@H]1C(=C)[C@H]2CC[C@]13[C@@H](C2)[C@]45CCC[C@@]6([C@H]4C[C@H]3O[C@H]5N7[C@@H]6OCC7)C
InChI
InChI=1S/C24H33NO4/c1-13-15-5-8-24(19(13)28-14(2)26)17(11-15)23-7-4-6-22(3)16(23)12-18(24)29-21(23)25-9-10-27-20(22)25/h15-21H,1,4-12H2,2-3H3/t15-,16+,17-,18+,19-,20+,21+,22+,23-,24+/m0/s1
InChIKey
ZPELMDXCJZDIBP-OWOZRORESA-N
Chemical Structure
2D Structure
2D structure of Spiramine A
CAS: 114531-28-1
CID: 441757
Formula: C24H33NO4
MW: 399.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight399.5
XLogP33.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass399.24095853
Monoisotopic Mass399.24095853
Topological Polar Surface Area48 Ų
Heavy Atom Count29
Formal Charge0
Complexity813
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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