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Heterocyclic building blocks

Simpleximacrin

CAS 98585-76-3Formula C46H56O14Molar mass 832.94 g/mol
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Simpleximacrin chemical structure, C46H56O14, CAS 98585-76-3
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
98585-76-3
Formula
C46H56O14
Molar mass
832.94 g/mol
HS code
293299
Category
Heterocyclic building blocks

What is Simpleximacrin?

Plain description, key identifiers and synonyms

Simpleximacrin has been reported in Pimelea simplex.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
[(1R,4S,5S,6S,7S,9R,10S,11S,12S,13S,15R,22R)-2-(benzoyloxymethyl)-10,11,22-trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-12-yl] 4-acetyloxybenzoate
CAS number
98585-76-3
Molecular formula
C46H56O14
InChIKey
CRBQLRREAFNGOX-MRXKEJRDSA-N
InChI
InChI=1S/C46H56O14/c1-24(2)42-21-30(22-54-39(50)28-14-10-8-11-15-28)45-34-37(42)58-46(59-42,60-45)32(49)16-12-7-6-9-13-25(3)33-26(4)36(44(53,35(33)45)41(52)43(23-47)38(34)57-43)56-40(51)29-17-19-31(20-18-29)55-27(5)48/h8,10-11,14-15,17-20,25-26,30,32-38,41,47,49,52-53H,1,6-7,9,12-13,16,21-23H2,2-5H3/t25-,26+,30?,32-,33?,34-,35?,36+,37+,38+,41-,42+,43+,44-,45-,46?/m1/s1
Canonical SMILES
C=C(C)C12CC(COC(=O)c3ccccc3)C34OC5(OC1C3C1OC1(CO)C(O)C1(O)C(OC(=O)c3ccc(OC(C)=O)cc3)C(C)C(C(C)CCCCCCC5O)C14)O2
Isomeric SMILES
C[C@@H]1CCCCCC[C@H](C23O[C@H]4[C@@H]5[C@H]6[C@](O6)([C@H]([C@@]7([C@H]([C@H](C1C7[C@@]5(O2)C(C[C@]4(O3)C(=C)C)COC(=O)C8=CC=CC=C8)C)OC(=O)C9=CC=C(C=C9)OC(=O)C)O)O)CO)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
832.94 g/molcalc.
Exact mass
832.367 Dacalc.
LogP (octanol/water)
4.25calc.
Topological polar surface area
200 Ųcalc.
Hydrogen bond donors
4calc.
Hydrogen bond acceptors
14calc.
Rotatable bonds
8calc.
Heavy atoms
60calc.
Rings
9calc.
Aromatic rings
2calc.
Fraction sp3 carbons
0.63calc.
Formal charge
0calc.
Stereocentres
16calc.
Lipinski rule of five
Fails (2 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(OCC1CC2OC34CCCCCCCCC5CC(OC(=O)c6ccccc6)C6CC7OC7C(C2O3)C1(O4)C56)c1ccccc1

O=C(OCC1CC2OC34CCCCCCCCC5CC(OC(=O)c6ccccc6)C6CC7OC7C(C2O3)C1(O4)C56)c1ccccc1

9 rings, 46 atoms.

3 other chemicals 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.

Simpleximacrin suppliers

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

Frequently asked questions

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

What is Simpleximacrin?

Simpleximacrin has been reported in Pimelea simplex.

What is the CAS number of Simpleximacrin?

The CAS registry number of Simpleximacrin is 98585-76-3.

What is the molecular formula and weight of Simpleximacrin?

The molecular formula of Simpleximacrin is C46H56O14 and its molar mass is 832.94 g/mol.

What is Simpleximacrin used for?

Known uses and roles of Simpleximacrin include building blocks in research and laboratory.

Is Simpleximacrin hazardous?

No GHS hazard classification for Simpleximacrin 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 Simpleximacrin?

Simpleximacrin 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 Simpleximacrin?

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

What is the price of Simpleximacrin?

Suppliers quote Simpleximacrin 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 Simpleximacrin

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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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