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Didesacetylphyllanthostatin 3

CAT: 0931-T31439-02Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0931-T31439-02Size:500 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
132282-95-2
Target
Others
Related Pathways
Others
Bioactivity
Didesacetylphyllanthostatin 3 is a biochemical.
Smiles
CC1COC2(CC1OC(=O)C=Cc1ccccc1)OC1CC(CCC1C2(O)CO)C(=O)OC1OC(C)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O |w:10.10|
Molecular Formula
C36H50O16
Molecular Weight
738.78
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Didesacetylphyllanthostatin 3

from Phyllanthus acuminatus; structure given in first source

CAS Number132282-95-2
PubChem CID6449863
IUPAC Name[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl] 3-hydroxy-3-(hydroxymethyl)-5'-methyl-4'-[(E)-3-phenylprop-2-enoyl]oxyspiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylate
Molecular FormulaC36H50O16
Molecular Weight738.8
XLogP-0.5
Topological Polar Surface Area240
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count16
Rotatable Bond Count10
Heavy Atom Count52
Formal Charge0
Complexity1280
SMILES
CC1COC2(CC1OC(=O)/C=C/C3=CC=CC=C3)C(C4CCC(CC4O2)C(=O)OC5C(C(C(C(O5)C)O)O)OC6C(C(C(C(O6)C)O)O)O)(CO)O
InChI
InChI=1S/C36H50O16/c1-17-15-46-36(14-24(17)49-25(38)12-9-20-7-5-4-6-8-20)35(45,16-37)22-11-10-21(13-23(22)52-36)32(44)51-34-31(29(42)27(40)19(3)48-34)50-33-30(43)28(41)26(39)18(2)47-33/h4-9,12,17-19,21-24,26-31,33-34,37,39-43,45H,10-11,13-16H2,1-3H3/b12-9+
InChIKey
NFIKENQZHUEHDM-FMIVXFBMSA-N
Chemical Structure
2D Structure
2D structure of Didesacetylphyllanthostatin 3
CAS: 132282-95-2
CID: 6449863
Formula: C36H50O16
MW: 738.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight738.8
XLogP3-0.5
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count16
Rotatable Bond Count10
Exact Mass738.30988550
Monoisotopic Mass738.30988550
Topological Polar Surface Area240 Ų
Heavy Atom Count52
Formal Charge0
Complexity1280
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count17
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
GTR19224446-01Didesacetylphyllanthostatin 3

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