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Scillirubroside

CAT: 0931-T34586-03Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T34586-03Size:50 mg
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CAS Number
23604-99-1
Target
Others
Related Pathways
Others
Bioactivity
Scillirubroside is a tetraploid.
Smiles
O[C@]12[C@]3(O)[C@@](C)([C@H](CC3)C=4C=CC(=O)OC4)CC[C@@]1([C@]5(C)C(CC2)=C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC5)[H]
Molecular Formula
C30H42O10
Molecular Weight
562.65
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Scillirubroside

Scillirubroside has been reported in Drimia maritima with data available.

CAS Number23604-99-1
PubChem CID211843
IUPAC Name5-[(3S,8S,9R,10R,13R,14R,17R)-8,14-dihydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
Molecular FormulaC30H42O10
Molecular Weight562.6
XLogP0.1
Topological Polar Surface Area166
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count10
Rotatable Bond Count4
Heavy Atom Count40
Formal Charge0
Complexity1130
SMILES
C[C@]12CC[C@@H]3[C@]4(CC[C@@H](C=C4CC[C@]3([C@]1(CC[C@@H]2C5=COC(=O)C=C5)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C
InChI
InChI=1S/C30H42O10/c1-27-9-6-18(39-26-25(35)24(34)23(33)20(14-31)40-26)13-17(27)5-11-29(36)21(27)8-10-28(2)19(7-12-30(28,29)37)16-3-4-22(32)38-15-16/h3-4,13,15,18-21,23-26,31,33-37H,5-12,14H2,1-2H3/t18-,19+,20+,21+,23+,24-,25+,26+,27-,28+,29-,30+/m0/s1
InChIKey
BJMUUWKMFHDGQB-CZQKLFHBSA-N
Chemical Structure
2D Structure
2D structure of Scillirubroside
CAS: 23604-99-1
CID: 211843
Formula: C30H42O10
MW: 562.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight562.6
XLogP30.1
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count10
Rotatable Bond Count4
Exact Mass562.27779753
Monoisotopic Mass562.27779753
Topological Polar Surface Area166 Ų
Heavy Atom Count40
Formal Charge0
Complexity1130
Isotope Atom Count0
Defined Atom Stereocenter Count12
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS5784089Scillirubroside

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