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Heterocyclic compounds

Casuarinin

CAS 79786-01-9Formula C41H28O26Molar mass 936.65 g/mol
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Casuarinin chemical structure, C41H28O26, CAS 79786-01-9
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
79786-01-9
Formula
C41H28O26
Molar mass
936.65 g/mol
HS code
293220
Category
Heterocyclic compounds

What is Casuarinin?

Plain description, key identifiers and synonyms

CID 13834145 has been reported in Lagerstroemia speciosa and Hippophae rhamnoides.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
[(10R,11R)-10-[(14R,15S,19R)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate
CAS number
79786-01-9 CAS number cross-checked
Molecular formula
C41H28O26
UNII
S45A8T6Q4C
InChIKey
MMQXBTULXAEKQE-LVFBLPLOSA-N
InChI
InChI=1S/C41H28O26/c42-11-1-7(2-12(43)23(11)47)37(58)64-16-6-63-38(59)8-3-13(44)24(48)27(51)17(8)18-9(4-14(45)25(49)28(18)52)39(60)65-34(16)36-35-32(56)22-21(41(62)66-35)20(30(54)33(57)31(22)55)19-10(40(61)67-36)5-15(46)26(50)29(19)53/h1-5,16,32,34-36,42-57H,6H2/t16-,32-,34-,35+,36+/m1/s1
Canonical SMILES
O=C(OC1COC(=O)c2cc(O)c(O)c(O)c2-c2c(cc(O)c(O)c2O)C(=O)OC1C1OC(=O)c2cc(O)c(O)c(O)c2-c2c(O)c(O)c(O)c3c2C(=O)OC1C3O)c1cc(O)c(O)c(O)c1
Isomeric SMILES
C1[C@H]([C@@H](OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)[C@H]4[C@@H]5[C@@H](C6=C(C(=C(C(=C6C(=O)O5)C7=C(C(=C(C=C7C(=O)O4)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)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
936.65 g/molcalc.
Exact mass
936.0869 Dacalc.
LogP (octanol/water)
1.34calc.
Topological polar surface area
455.2 Ųcalc.
Hydrogen bond donors
16calc.
Hydrogen bond acceptors
26calc.
Rotatable bonds
3calc.
Heavy atoms
67calc.
Rings
9calc.
Aromatic rings
5calc.
Fraction sp3 carbons
0.15calc.
Formal charge
0calc.
Stereocentres
5calc.
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(OC1COC(=O)c2ccccc2-c2ccccc2C(=O)OC1C1OC(=O)c2ccccc2-c2cccc3c2C(=O)OC1C3)c1ccccc1

O=C(OC1COC(=O)c2ccccc2-c2ccccc2C(=O)OC1C1OC(=O)c2ccccc2-c2cccc3c2C(=O)OC1C3)c1ccccc1

9 rings, 51 atoms.

1 other chemical share 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.

Casuarinin suppliers

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Casuarinin 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 Casuarinin is traded under.

HS 2932.20Indicative HS code

Lactones

World exports in 2024
$1.97B
−4.7% vs 2023, imports $2.07B
2019 to 2024
Top exporters
  1. China56.3%
  2. India * partner reported7.4%
  3. Germany7.3%
Top importers
  1. United States14.2%
  2. India * partner reported13.5%
  3. Brazil8.5%

* Partner reported figures, a lower bound.

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

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

Frequently asked questions

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

What is Casuarinin?

CID 13834145 has been reported in Lagerstroemia speciosa and Hippophae rhamnoides.

What is the CAS number of Casuarinin?

The CAS registry number of Casuarinin is 79786-01-9.

What is the molecular formula and weight of Casuarinin?

The molecular formula of Casuarinin is C41H28O26 and its molar mass is 936.65 g/mol.

Is Casuarinin hazardous?

No GHS hazard classification for Casuarinin 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 Casuarinin?

Casuarinin is usually classified under HS code 293220 (Lactones). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Casuarinin?

Post a free request on CompoundList and suppliers of Casuarinin will send you quotes. Your contact details stay private until you accept a quote.

What is the price of Casuarinin?

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

Guides for buyers

Practical guides that help when you source, ship or handle Casuarinin

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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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