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Glycosides and other natural products

Orb3178245

CAS 159116-51-5Formula C36H48O20Molar mass 800.76 g/mol
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Orb3178245 chemical structure, C36H48O20, CAS 159116-51-5
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
159116-51-5
Formula
C36H48O20
Molar mass
800.76 g/mol
HS code
293890
Category
Glycosides and other natural products

What is Orb3178245?

Plain description, key identifiers and synonyms

[(2R,3R,4S,5R,6R)-3-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate has been reported in Veronica undulata.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
[(2R,3R,4S,5R,6R)-3-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CAS number
159116-51-5
Molecular formula
C36H48O20
InChIKey
KMDNQBCHLSFQAU-GKFWIKKUSA-N
InChI
InChI=1S/C36H48O20/c1-48-21-7-4-17(11-19(21)39)9-10-50-36-33(56-34-30(46)26(42)20(40)14-52-34)32(55-35-31(47)29(45)27(43)23(13-37)53-35)28(44)24(54-36)15-51-25(41)8-5-16-3-6-18(38)22(12-16)49-2/h3-8,11-12,20,23-24,26-40,42-47H,9-10,13-15H2,1-2H3/b8-5+/t20-,23+,24+,26-,27+,28+,29-,30+,31+,32-,33+,34-,35-,36+/m0/s1
Canonical SMILES
COc1ccc(CCOC2OC(COC(=O)C=Cc3ccc(O)c(OC)c3)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2OC2OCC(O)C(O)C2O)cc1O
Isomeric SMILES
COC1=C(C=C(C=C1)CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC(=C(C=C3)O)OC)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@H](CO5)O)O)O)O

Physical and chemical properties

Measured values and descriptors computed from the structure

Physical and chemical properties

Measured values, check the supplier specification for your grade

No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.

Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.

Computed descriptors

Calculated from the structure, useful for screening and formulation

Molecular weight
800.76 g/molcalc.
Exact mass
800.2739 Dacalc.
LogP (octanol/water)
-2.97calc.
Topological polar surface area
302.4 Ųcalc.
Hydrogen bond donors
10calc.
Hydrogen bond acceptors
20calc.
Rotatable bonds
15calc.
Heavy atoms
56calc.
Rings
5calc.
Aromatic rings
2calc.
Fraction sp3 carbons
0.58calc.
Formal charge
0calc.
Stereocentres
14calc.
Lipinski rule of five
Fails (3 violations)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

Murcko scaffold of this chemical, O=C(C=Cc1ccccc1)OCC1CC(OC2CCCCO2)C(OC2CCCCO2)C(OCCc2ccccc2)O1

O=C(C=Cc1ccccc1)OCC1CC(OC2CCCCO2)C(OC2CCCCO2)C(OCCc2ccccc2)O1

5 rings, 41 atoms.

No other chemical in our database has this scaffold.

Safety and hazards

GHS classification summary, not a safety data sheet

No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.

GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.

Orb3178245 suppliers

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Orb3178245 price

Indicative price range per kg from live supplier offers

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Uses and applications

What the substance is used for, by industry and function

Applications are not documented for this substance yet. Suppliers often describe uses on their product pages, linked in the suppliers list above.

Regulatory status

Inventories, regulations and trade controls that list this substance

No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code Orb3178245 is traded under.

HS 2938.90Indicative HS code

Natural or reproduced by synthesis, other than rutoside (rutin) and its derivatives

World exports in 2024
$1.4B
−8.3% vs 2023, imports $1.35B
2019 to 2024
Top exporters
  1. China49.2%
  2. France * partner reported8.9%
  3. Malaysia6.1%
Top importers
  1. United States22.3%
  2. India * partner reported7.8%
  3. Brazil5.5%

* Partner reported figures, a lower bound.

Reported customs values in USD, not prices.Full trade data

The HS code shown for Orb3178245 is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Orb3178245, based on the data on this page

What is Orb3178245?

[(2R,3R,4S,5R,6R)-3-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate has been reported in Veronica undulata.

What is the CAS number of Orb3178245?

The CAS registry number of Orb3178245 is 159116-51-5.

What is the molecular formula and weight of Orb3178245?

The molecular formula of Orb3178245 is C36H48O20 and its molar mass is 800.76 g/mol.

Is Orb3178245 hazardous?

No GHS hazard classification for Orb3178245 is recorded on CompoundList yet. That does not prove it is safe. Always read the supplier safety data sheet.

What is the HS code of Orb3178245?

Orb3178245 is usually classified under HS code 293890 (Glycosides, natural or reproduced by synthesis, and their salts, ethers, esters and…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Orb3178245?

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What is the price of Orb3178245?

Suppliers quote Orb3178245 on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

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Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
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