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Screening compounds

Simplexin A

Also known as ((1R,2S,3R,6R,7R,8R,9R,12S)-3-acetyloxy-12-hydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo(6.6.1.02,7)pentadecan-9-yl) butanoate, [(1R,2S,3R,6R,7R,8R,9R,12S)-3-acetyloxy-12-hydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate

CAS 1154411-15-0Formula C26H42O6Molar mass 450.62 g/mol
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Simplexin A chemical structure, C26H42O6, CAS 1154411-15-0
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
1154411-15-0
Formula
C26H42O6
Molar mass
450.62 g/mol
HS code
293299
Category
Screening compounds

What is Simplexin A?

Plain description, key identifiers and synonyms

Simplexin A has been reported in Klyxum simplex.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
[(1R,2S,3R,6R,7R,8R,9R,12S)-3-acetyloxy-12-hydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate
CAS number
1154411-15-0
Molecular formula
C26H42O6
InChIKey
UKQZTSVTMXZKLS-VLVNKJQTSA-N
InChI
InChI=1S/C26H42O6/c1-8-9-21(29)32-26(7)13-11-19(28)16(4)14-20-23-22(24(26)30-20)18(15(2)3)10-12-25(23,6)31-17(5)27/h15,18-20,22-24,28H,4,8-14H2,1-3,5-7H3/t18-,19+,20-,22-,23-,24-,25-,26-/m1/s1
Canonical SMILES
C=C1CC2OC(C3C(C(C)C)CCC(C)(OC(C)=O)C23)C(C)(OC(=O)CCC)CCC1O
Isomeric SMILES
CCCC(=O)O[C@@]1(CC[C@@H](C(=C)C[C@@H]2[C@@H]3[C@H]([C@H]1O2)[C@H](CC[C@@]3(C)OC(=O)C)C(C)C)O)C

Synonyms

  • ((1R,2S,3R,6R,7R,8R,9R,12S)-3-acetyloxy-12-hydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo(6.6.1.02,7)pentadecan-9-yl) butanoate
  • [(1R,2S,3R,6R,7R,8R,9R,12S)-3-acetyloxy-12-hydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate

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
450.62 g/molcalc.
Exact mass
450.2981 Dacalc.
LogP (octanol/water)
4.58calc.
Topological polar surface area
82.06 Ųcalc.
Hydrogen bond donors
1calc.
Hydrogen bond acceptors
6calc.
Rotatable bonds
5calc.
Heavy atoms
32calc.
Rings
3calc.
Aromatic rings
0calc.
Fraction sp3 carbons
0.85calc.
Formal charge
0calc.
Stereocentres
8calc.
Lipinski rule of five
Passes (0 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, C=C1CCCCC2OC(C1)C1CCCCC21

C=C1CCCCC2OC(C1)C1CCCCC21

3 rings, 16 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.

Simplexin A suppliers

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Simplexin A 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 Simplexin A is traded under.

HS 2932.99Indicative HS code

Heterocyclic compounds with oxygen hetero-atom(s) only, other

World exports in 2024
$3.81B
+10.3% vs 2023, imports $7.05B
2019 to 2024
Top exporters
  1. China28.9%
  2. Switzerland * partner reported12.7%
  3. Germany7.8%
Top importers
  1. United States49.7%
  2. China11.9%
  3. India * partner reported3.3%

* Partner reported figures, a lower bound.

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

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

Frequently asked questions

Quick answers about Simplexin A, based on the data on this page

What is Simplexin A?

Simplexin A has been reported in Klyxum simplex.

What is the CAS number of Simplexin A?

The CAS registry number of Simplexin A is 1154411-15-0.

What is the molecular formula and weight of Simplexin A?

The molecular formula of Simplexin A is C26H42O6 and its molar mass is 450.62 g/mol.

What is Simplexin A used for?

Known uses and roles of Simplexin A include building blocks in research and laboratory and screening compounds in research and laboratory.

Is Simplexin A hazardous?

No GHS hazard classification for Simplexin A 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 Simplexin A?

Simplexin A is usually classified under HS code 293299 (Heterocyclic compounds with oxygen hetero-atom(s) only, other). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Simplexin A?

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

What is the price of Simplexin A?

Suppliers quote Simplexin A 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 Simplexin A

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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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