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Scillicyanoside

CAT: 0013-GTR19192670-02Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19192670-02Size:100 mg
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Description
Scillicyanoside
CAS Number
11005-49-5
Smiles
CC (=O) OC1CC2 (O) C3CCC4 (OC5OC (CO) C (O) C (O) C5O) C=CCCC4 (C=O) C3CCC2 (C) C1c1ccc (=O) oc1 |c:25|
Molecular Formula
C32H42O12
Molecular Weight
618.676
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Scillicyanoside

Scillicyanoside has been reported in Drimia maritima with data available.

CAS Number11005-49-5
PubChem CID25436
IUPAC Name[(5S,10S,13R,14S,16S,17R)-10-formyl-14-hydroxy-13-methyl-17-(6-oxopyran-3-yl)-5-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
Molecular FormulaC32H42O12
Molecular Weight618.7
XLogP-0.1
Topological Polar Surface Area189
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count7
Heavy Atom Count44
Formal Charge0
Complexity1280
SMILES
CC(=O)O[C@H]1C[C@@]2(C3CC[C@@]4(C=CCC[C@@]4(C3CC[C@@]2([C@H]1C5=COC(=O)C=C5)C)C=O)O[C@H]6C(C([C@@H](C(O6)CO)O)O)O)O
InChI
InChI=1S/C32H42O12/c1-17(35)42-21-13-32(40)20-8-12-31(44-28-27(39)26(38)25(37)22(14-33)43-28)10-4-3-9-30(31,16-34)19(20)7-11-29(32,2)24(21)18-5-6-23(36)41-15-18/h4-6,10,15-16,19-22,24-28,33,37-40H,3,7-9,11-14H2,1-2H3/t19?,20?,21-,22?,24-,25+,26?,27?,28-,29+,30-,31+,32-/m0/s1
InChIKey
DDAAWSFCUWNNES-VZVRGTEASA-N
Chemical Structure
2D Structure
2D structure of Scillicyanoside
CAS: 11005-49-5
CID: 25436
Formula: C32H42O12
MW: 618.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight618.7
XLogP3-0.1
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count7
Exact Mass618.26762677
Monoisotopic Mass618.26762677
Topological Polar Surface Area189 Ų
Heavy Atom Count44
Formal Charge0
Complexity1280
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count5
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS5784088Scillicyanoside

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