CompoundList
Sign in
Screening compounds

Emestrin

CAS 97816-62-1Formula C27H22N2O10S2Molar mass 598.61 g/mol
1 supplier listed
Get quotes See the supplier
Emestrin chemical structure, C27H22N2O10S2, CAS 97816-62-1
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
97816-62-1
Formula
C27H22N2O10S2
Molar mass
598.61 g/mol
HS code
293499
Category
Screening compounds

What is Emestrin?

Plain description, key identifiers and synonyms

Emestrin is a keratan 6'-sulfate and an azamacrocycle.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(1R,3S,9S,23S,24R,32R)-19,23,32-trihydroxy-15-methoxy-28-methyl-6,10,17-trioxa-25,26-dithia-2,28-diazaheptacyclo[22.2.2.11,4.12,24.112,16.118,22.03,9]dotriaconta-4,7,12(31),13,15,18,20,22(30)-octaene-11,27,29-trione
CAS number
97816-62-1
Molecular formula
C27H22N2O10S2
InChIKey
UWWYWUMDYAWTKK-YITDFDIYSA-N
InChI
InChI=1S/C27H22N2O10S2/c1-28-24(34)27-22(32)14-11-37-8-7-17-20(14)29(27)25(35)26(28,40-41-27)21(31)12-3-5-15(30)18(9-12)38-19-10-13(23(33)39-17)4-6-16(19)36-2/h3-11,17,20-22,30-32H,1-2H3/t17-,20-,21-,22+,26+,27+/m0/s1
Canonical SMILES
COc1ccc2cc1Oc1cc(ccc1O)C(O)C13SSC4(C(=O)N1C)C(O)C1=COC=CC(OC2=O)C1N4C3=O
Isomeric SMILES
CN1C(=O)[C@]23[C@@H](C4=COC=C[C@H]5[C@H]4N2C(=O)[C@@]1([C@H](C6=CC(=C(C=C6)O)OC7=C(C=CC(=C7)C(=O)O5)OC)O)SS3)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
598.61 g/molcalc.
Exact mass
598.0716 Dacalc.
LogP (octanol/water)
2.02calc.
Topological polar surface area
155.3 Ųcalc.
Hydrogen bond donors
3calc.
Hydrogen bond acceptors
12calc.
Rotatable bonds
1calc.
Heavy atoms
41calc.
Rings
8calc.
Aromatic rings
2calc.
Fraction sp3 carbons
0.3calc.
Formal charge
0calc.
Stereocentres
6calc.
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=C1OC2C=COC=C3CC45SSC(Cc6cccc(c6)Oc6cccc1c6)(NC4=O)C(=O)N5C32

O=C1OC2C=COC=C3CC45SSC(Cc6cccc(c6)Oc6cccc1c6)(NC4=O)C(=O)N5C32

8 rings, 35 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.

Emestrin suppliers

Sponsored listings first, then the documented ranking: membership, verification, replies, completeness, freshness and ratings

See the supplier

Suppliers marked Unclaimed profile have not claimed their profile yet. They are not verified by CompoundList, their offers are price on request and details may have changed, so please confirm them with the supplier. Company representatives can claim a profile with a business email on the company's own website domain. Our team verifies each claim and sends the result by email.

Where suppliers are based

1 supplier in 1 country

Send one request to many suppliers

Choose up to 10 suppliers or let us match your request. Compare quotes side by side, free.

Choose suppliersPost a request

Emestrin price

Indicative price range per kg from live supplier offers

No published prices right now

Suppliers quote this chemical on request. Send one free request and compare quotes side by side.

Get latest price

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 Emestrin is traded under.

HS 2934.99Indicative HS code

Nucleic acids and their salts, other heterocyclic compounds, not elsewhere classified in heading 2934

World exports in 2024
$26.7B
+15.0% vs 2023, imports $26.3B
2019 to 2024
Top exporters
  1. Ireland26.3%
  2. China15.7%
  3. Singapore10.3%
Top importers
  1. United States24.5%
  2. Germany23.1%
  3. Japan4.5%
Reported customs values in USD, not prices.Full trade data

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

Frequently asked questions

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

What is Emestrin?

Emestrin is a keratan 6'-sulfate and an azamacrocycle.

What is the CAS number of Emestrin?

The CAS registry number of Emestrin is 97816-62-1.

What is the molecular formula and weight of Emestrin?

The molecular formula of Emestrin is C27H22N2O10S2 and its molar mass is 598.61 g/mol.

What is Emestrin used for?

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

Is Emestrin hazardous?

No GHS hazard classification for Emestrin 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 Emestrin?

Emestrin is usually classified under HS code 293499 (Nucleic acids and their salts, whether or not chemically defined, other heterocyclic…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Emestrin?

CompoundList lists 1 supplier of Emestrin in Australia. Send one free request to get and compare quotes. Your contact details stay private until you accept a quote.

What is the price of Emestrin?

Suppliers quote Emestrin 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 Emestrin

Get quotes for Emestrin

Post one free request with your grade, quantity and destination. Matching suppliers send quotes you can compare side by side.
Post a request Sell Emestrin
Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
Embed this structure on your websiteShow code

Paste this code into your page to show the 2D structure of Emestrin with a 3D view, its CAS number where known and a link back to this page. Free to use with the link kept.

<iframe src="https://www.compoundlist.com/embed/structure/emestrin-97816-62-1" title="Emestrin structure on CompoundList" width="360" height="420" style="border:1px solid #E7E2DA;border-radius:12px;max-width:100%" loading="lazy" referrerpolicy="strict-origin-when-cross-origin"></iframe>
Preview the embed

Explore more in Screening compounds or HS code 293499

1 supplier
Free quotes, contact stays private
Get quotes