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Screening compounds

Simarolide

Also known as 2-Hydroxy-1,16-dioxo-13-(5-oxooxolane-3-carbonyl)picrasan-11-yl acetate, 2alpha-Hydroxy-1,16-dioxo-13-[(3R)-5-oxooxolane-3-carbonyl]picrasan-11alpha-yl acetate

CAS 1260-58-8Formula C27H36O9Molar mass 504.58 g/mol
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Simarolide chemical structure, C27H36O9, CAS 1260-58-8
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
1260-58-8
Formula
C27H36O9
Molar mass
504.58 g/mol
HS code
293220
Category
Screening compounds

What is Simarolide?

Plain description, key identifiers and synonyms

Simarolide has been reported in Homalolepis cuneata.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
[(1S,2S,4S,6R,7S,9R,13R,14R,16R,17S)-4-hydroxy-2,6,14,17-tetramethyl-3,11-dioxo-14-[(3R)-5-oxooxolane-3-carbonyl]-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl] acetate
CAS number
1260-58-8 CAS number cross-checked
Molecular formula
C27H36O9
InChIKey
XNXXVFZJNZBURI-WCMQAIAJSA-N
InChI
InChI=1S/C27H36O9/c1-12-6-16(29)24(33)26(4)15(12)8-19-27(5)18(9-21(31)36-19)25(3,10-17(22(26)27)35-13(2)28)23(32)14-7-20(30)34-11-14/h12,14-19,22,29H,6-11H2,1-5H3/t12-,14-,15+,16+,17-,18+,19-,22-,25-,26+,27-/m1/s1
Canonical SMILES
CC(=O)OC1CC(C)(C(=O)C2COC(=O)C2)C2CC(=O)OC3CC4C(C)CC(O)C(=O)C4(C)C1C32C
Isomeric SMILES
C[C@@H]1C[C@@H](C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@@H](C[C@@]([C@@H]4CC(=O)O3)(C)C(=O)[C@@H]5CC(=O)OC5)OC(=O)C)C)C)O

Synonyms

  • 2-Hydroxy-1,16-dioxo-13-(5-oxooxolane-3-carbonyl)picrasan-11-yl acetate
  • 2alpha-Hydroxy-1,16-dioxo-13-[(3R)-5-oxooxolane-3-carbonyl]picrasan-11alpha-yl acetate

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
504.58 g/molcalc.
Exact mass
504.2359 Dacalc.
LogP (octanol/water)
2.01calc.
Topological polar surface area
133.3 Ųcalc.
Hydrogen bond donors
1calc.
Hydrogen bond acceptors
9calc.
Rotatable bonds
3calc.
Heavy atoms
36calc.
Rings
5calc.
Aromatic rings
0calc.
Fraction sp3 carbons
0.82calc.
Formal charge
0calc.
Stereocentres
11calc.
Lipinski rule of five
Passes (1 violation)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=C1CC(C(=O)C2CCC3C4C(=O)CCCC4CC4OC(=O)CC2C43)CO1

O=C1CC(C(=O)C2CCC3C4C(=O)CCCC4CC4OC(=O)CC2C43)CO1

5 rings, 27 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.

Simarolide suppliers

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Simarolide 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

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 Simarolide 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 Simarolide is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

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

What is Simarolide?

Simarolide has been reported in Homalolepis cuneata.

What is the CAS number of Simarolide?

The CAS registry number of Simarolide is 1260-58-8.

What is the molecular formula and weight of Simarolide?

The molecular formula of Simarolide is C27H36O9 and its molar mass is 504.58 g/mol.

What is Simarolide used for?

Known uses and roles of Simarolide include cooling agents in flavors and fragrances, building blocks in research and laboratory and screening compounds in research and laboratory.

Is Simarolide hazardous?

No GHS hazard classification for Simarolide 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 Simarolide?

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

Where can I buy Simarolide?

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

What is the price of Simarolide?

Suppliers quote Simarolide 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

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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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