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Spectabiline

CAT: 0926-AAA52055-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-AAA52055-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
520-55-8
Smiles
CC1C (=O) OC2CCN3C2C (=CC3) COC (=O) C (C1 (C) OC (=O) C) (C) O
Molecular Formula
C18H25NO7
Molecular Weight
367.4 g/mol
Controlled
No

Chemical Information

Spectabiline
CAS Number520-55-8
PubChem CID73414
IUPAC Name[(1R,4R,5R,6R,16R)-6-hydroxy-4,5,6-trimethyl-3,7-dioxo-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-en-5-yl] acetate
Molecular FormulaC18H25NO7
Molecular Weight367.4
XLogP-0.2
Topological Polar Surface Area102
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count2
Heavy Atom Count26
Formal Charge0
Complexity674
SMILES
C[C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)OC(=O)C)(C)O
InChI
InChI=1S/C18H25NO7/c1-10-15(21)25-13-6-8-19-7-5-12(14(13)19)9-24-16(22)17(3,23)18(10,4)26-11(2)20/h5,10,13-14,23H,6-9H2,1-4H3/t10-,13+,14+,17-,18+/m0/s1
InChIKey
ZVBPCOQJPAOXMI-HWJAIVRSSA-N
Chemical Structure
2D Structure
2D structure of Spectabiline
CAS: 520-55-8
CID: 73414
Formula: C18H25NO7
MW: 367.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight367.4
XLogP3-0.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count2
Exact Mass367.16310214
Monoisotopic Mass367.16310214
Topological Polar Surface Area102 Ų
Heavy Atom Count26
Formal Charge0
Complexity674
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
582774Spectabiline

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