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Secologanate

CAT: 0926-XAA86493-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-XAA86493-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
22864-93-3
Smiles
C1CN (CCN1) S (=O) (=O) NCC (=O) NCC2=CC=CC=C2
Molecular Formula
C16H22O10
Molecular Weight
374.34 g/mol
Controlled
No

Chemical Information

Secologanate

Secologanate is a terpene glycoside.

CAS Number22864-93-3
PubChem CID439612
IUPAC Name(2S,3R,4S)-3-ethenyl-4-(2-oxoethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid
Molecular FormulaC16H22O10
Molecular Weight374.34
XLogP-1.9
Topological Polar Surface Area163
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Heavy Atom Count26
Formal Charge0
Complexity561
SMILES
C=C[C@@H]1[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)O)CC=O
InChI
InChI=1S/C16H22O10/c1-2-7-8(3-4-17)9(14(22)23)6-24-15(7)26-16-13(21)12(20)11(19)10(5-18)25-16/h2,4,6-8,10-13,15-16,18-21H,1,3,5H2,(H,22,23)/t7-,8+,10-,11-,12+,13-,15+,16+/m1/s1
InChIKey
PUEUIRDVQIKCCG-ZASXJUAOSA-N
Chemical Structure
2D Structure
2D structure of Secologanate
CAS: 22864-93-3
CID: 439612
Formula: C16H22O10
MW: 374.34
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight374.34
XLogP3-1.9
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Exact Mass374.12129689
Monoisotopic Mass374.12129689
Topological Polar Surface Area163 Ų
Heavy Atom Count26
Formal Charge0
Complexity561
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

Alternative Products

CatalogName
T24776-01Secologanate

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