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Scropolioside D

CAT: 0013-GTR19272769-02Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19272769-02Size:2 mg
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Description
Scropolioside D is a high-purity biochemical reagent suitable for biochemical experiments and drug synthesis research.
CAS Number
148000-43-5
Smiles
[H][C@@]12C=CO[C@@H] (O[C@@H]3O[C@H] (CO) [C@@H] (O) [C@H] (O) [C@H]3O) [C@]1 ([H]) [C@@]1 (CO) O[C@H]1[C@H]2O[C@@H]1O[C@@H] (C) [C@H] (OC (C) =O) [C@@H] (OC (=O) \C=C\C2=CC=CC=C2) [C@H]1OC (C) =O
Molecular Formula
C34H42O17
Molecular Weight
722.69
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Scropolioside D

Scropolioside D has been reported in Scrophularia spicata and Scrophularia deserti with data available.

CAS Number148000-43-5
PubChem CID6918700
IUPAC Name[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-2-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-4-yl] (E)-3-phenylprop-2-enoate
Molecular FormulaC34H42O17
Molecular Weight722.7
XLogP-0.5
Topological Polar Surface Area239
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count17
Rotatable Bond Count14
Heavy Atom Count51
Formal Charge0
Complexity1320
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]3C=CO[C@H]([C@@H]3[C@@]4([C@H]2O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC(=O)C)OC(=O)/C=C/C6=CC=CC=C6)OC(=O)C
InChI
InChI=1S/C34H42O17/c1-15-26(45-16(2)37)28(48-21(39)10-9-18-7-5-4-6-8-18)29(46-17(3)38)33(44-15)49-27-19-11-12-43-31(22(19)34(14-36)30(27)51-34)50-32-25(42)24(41)23(40)20(13-35)47-32/h4-12,15,19-20,22-33,35-36,40-42H,13-14H2,1-3H3/b10-9+/t15-,19+,20+,22+,23+,24-,25+,26-,27-,28+,29+,30-,31-,32-,33-,34+/m0/s1
InChIKey
XTDOKCBBQODVJW-LTDPXCIYSA-N
Chemical Structure
2D Structure
2D structure of Scropolioside D
CAS: 148000-43-5
CID: 6918700
Formula: C34H42O17
MW: 722.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight722.7
XLogP3-0.5
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count17
Rotatable Bond Count14
Exact Mass722.24219987
Monoisotopic Mass722.24219987
Topological Polar Surface Area239 Ų
Heavy Atom Count51
Formal Charge0
Complexity1320
Isotope Atom Count0
Defined Atom Stereocenter Count16
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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