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Jasminin

CAT: 0926-FBA16493-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-FBA16493-02Size:5 mg
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CAS Number
30164-93-3
Smiles
CC=C1C2CC (=O) OCC3C (C (CC3C (C) CO) OC (=O) C2=COC1OC4C (C (C (C (O4) CO) O) O) O) C
Molecular Formula
C26H38O12
Molecular Weight
542.6 g/mol
Controlled
No

Chemical Information

Jasminin

8-Ethylidene-15-(1-hydroxypropan-2-yl)-17-methyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,12-trioxatricyclo[12.2.1.04,9]heptadec-4-ene-3,11-dione is a glycoside.

CAS Number30164-93-3
PubChem CID74184102
IUPAC Name8-ethylidene-15-(1-hydroxypropan-2-yl)-17-methyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,12-trioxatricyclo[12.2.1.04,9]heptadec-4-ene-3,11-dione
Molecular FormulaC26H38O12
Molecular Weight542.6
XLogP-0.3
Topological Polar Surface Area181
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count5
Heavy Atom Count38
Formal Charge0
Complexity933
SMILES
CC=C1C2CC(=O)OCC3C(C(CC3C(C)CO)OC(=O)C2=COC1OC4C(C(C(C(O4)CO)O)O)O)C
InChI
InChI=1S/C26H38O12/c1-4-13-15-6-20(29)34-9-16-12(3)18(5-14(16)11(2)7-27)36-24(33)17(15)10-35-25(13)38-26-23(32)22(31)21(30)19(8-28)37-26/h4,10-12,14-16,18-19,21-23,25-28,30-32H,5-9H2,1-3H3
InChIKey
NRVMCZSNPIHCNL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Jasminin
CAS: 30164-93-3
CID: 74184102
Formula: C26H38O12
MW: 542.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight542.6
XLogP3-0.3
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count5
Exact Mass542.23632664
Monoisotopic Mass542.23632664
Topological Polar Surface Area181 Ų
Heavy Atom Count38
Formal Charge0
Complexity933
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count12
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count1
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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