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Cistantubuloside B1

CAT: 0013-GTR19236841-02Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19236841-02Size:100 mg
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Description
The herbs of Cistanche tubulosa.
CAS Number
130009-44-8
Purity
>98% (HPLC)
Solubility
DMSO, Pyridine, Methanol, Ethanol, etc.
Molecular Formula
C35H46O19
Molecular Weight
770.7
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.

Chemical Information

Cistanbuloside B1

[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate has been reported in Cistanche tubulosa and Cistanche phelypaea with data available.

CAS Number130009-44-8
PubChem CID6325452
IUPAC Name[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Molecular FormulaC35H46O19
Molecular Weight770.7
XLogP-1.7
Topological Polar Surface Area304
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count19
Rotatable Bond Count14
Heavy Atom Count54
Formal Charge0
Complexity1190
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC=C(C=C3)O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OCCC5=CC(=C(C=C5)O)O)O)O)O)O
InChI
InChI=1S/C35H46O19/c1-15-24(41)26(43)29(46)35(50-15)54-32-30(47)34(48-11-10-17-4-8-19(38)20(39)12-17)52-22(14-49-33-28(45)27(44)25(42)21(13-36)51-33)31(32)53-23(40)9-5-16-2-6-18(37)7-3-16/h2-9,12,15,21-22,24-39,41-47H,10-11,13-14H2,1H3/b9-5+/t15-,21+,22+,24-,25+,26+,27-,28+,29+,30+,31+,32+,33+,34+,35-/m0/s1
InChIKey
PMQVHVYIDZRZIK-VSCMRGHWSA-N
Chemical Structure
2D Structure
2D structure of Cistanbuloside B1
CAS: 130009-44-8
CID: 6325452
Formula: C35H46O19
MW: 770.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight770.7
XLogP3-1.7
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count19
Rotatable Bond Count14
Exact Mass770.26332923
Monoisotopic Mass770.26332923
Topological Polar Surface Area304 Ų
Heavy Atom Count54
Formal Charge0
Complexity1190
Isotope Atom Count0
Defined Atom Stereocenter Count15
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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