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Hemiphroside B nonaacetate

CAT: 0804-HY-N8868Size: 1 EachDry Ice: NoHazardous: No
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Description
Hemiphroside B nonaacetate is a Phenols product that can be isolated from the herbs of Hydrangea macrophylla[1].
CAS Number
132302-25-1
UNSPSC
12352005
Target
Others
Type
Natural Products
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/hemiphroside-b-nonaacetate.html
Smiles
CC(OC[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]2[C@H](OC(/C=C/C3=CC(OC(C)=O)=C(OC(C)=O)C=C3)=O)[C@@H](COC(C)=O)O[C@@H](OCCC4=CC(OC(C)=O)=C(OC(C)=O)C=C4)[C@@H]2OC(C)=O)O1)=O
Molecular Formula
C49H56O26
Molecular Weight
1060.95
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

[5-Acetyloxy-2-(acetyloxymethyl)-6-[2-(3,4-diacetyloxyphenyl)ethoxy]-4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-3-yl] 3-(3,4-diacetyloxyphenyl)prop-2-enoate
CAS Number132302-25-1
PubChem CID92023803
IUPAC Name[5-acetyloxy-2-(acetyloxymethyl)-6-[2-(3,4-diacetyloxyphenyl)ethoxy]-4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-3-yl] 3-(3,4-diacetyloxyphenyl)prop-2-enoate
Molecular FormulaC49H56O26
Molecular Weight1061.0
XLogP2.3
Topological Polar Surface Area326
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count26
Rotatable Bond Count32
Heavy Atom Count75
Formal Charge0
Complexity2090
SMILES
CC(=O)OCC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C)OCCC3=CC(=C(C=C3)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C=CC4=CC(=C(C=C4)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C49H56O26/c1-23(50)62-21-39-42(68-29(7)56)44(69-30(8)57)47(71-32(10)59)49(73-39)75-45-43(74-41(60)16-13-33-11-14-35(64-25(3)52)37(19-33)66-27(5)54)40(22-63-24(2)51)72-48(46(45)70-31(9)58)61-18-17-34-12-15-36(65-26(4)53)38(20-34)67-28(6)55/h11-16,19-20,39-40,42-49H,17-18,21-22H2,1-10H3
InChIKey
LDRYJMGKCCNYBN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of [5-Acetyloxy-2-(acetyloxymethyl)-6-[2-(3,4-diacetyloxyphenyl)ethoxy]-4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-3-yl] 3-(3,4-diacetyloxyphenyl)prop-2-enoate
CAS: 132302-25-1
CID: 92023803
Formula: C49H56O26
MW: 1061.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1061.0
XLogP32.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count26
Rotatable Bond Count32
Exact Mass1060.30598189
Monoisotopic Mass1060.30598189
Topological Polar Surface Area326 Ų
Heavy Atom Count75
Formal Charge0
Complexity2090
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count10
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count1
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
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441505-01Amylostatin XG 1-Thiophenyl Nonaacetate
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GC1479-50mg1,6-Anhydro-β-D-maltotriose nonaacetate
BICL2082-011,6-Anhydro-ß-D-maltotriose nonaacetate
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