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Heterocyclic building blocks

Apratoxin B

CAS 444885-29-4Formula C44H67N5O8SMolar mass 826.11 g/mol
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Apratoxin B chemical structure, C44H67N5O8S, CAS 444885-29-4
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
444885-29-4
Formula
C44H67N5O8S
Molar mass
826.11 g/mol
HS code
293499
Category
Heterocyclic building blocks

What is Apratoxin B?

Plain description, key identifiers and synonyms

Apratoxin B is an apratoxin and a member of 1,3-thiazoles.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(2S,3S,5S,7S,10S,16S,19S,22S,25E,27S)-16-[(2S)-butan-2-yl]-7-tert-butyl-3-hydroxy-22-[(4-methoxyphenyl)methyl]-2,5,19,20,25-pentamethyl-8-oxa-29-thia-14,17,20,23,30-pentazatricyclo[25.2.1.010,14]triaconta-1(30),25-diene-9,15,18,21,24-pentone
CAS number
444885-29-4 CAS number cross-checked
Molecular formula
C44H67N5O8S
InChIKey
ZSYPDXOLYNZQGO-RNTANXHRSA-N
InChI
InChI=1S/C44H67N5O8S/c1-12-26(3)37-42(54)49-19-13-14-34(49)43(55)57-36(44(7,8)9)21-25(2)20-35(50)28(5)40-45-31(24-58-40)22-27(4)38(51)46-33(23-30-15-17-32(56-11)18-16-30)41(53)48(10)29(6)39(52)47-37/h15-18,22,25-26,28-29,31,33-37,50H,12-14,19-21,23-24H2,1-11H3,(H,46,51)(H,47,52)/b27-22+/t25-,26-,28-,29-,31-,33-,34-,35-,36-,37-/m0/s1
Canonical SMILES
CCC(C)C1NC(=O)C(C)N(C)C(=O)C(Cc2ccc(OC)cc2)NC(=O)C(C)=CC2CSC(=N2)C(C)C(O)CC(C)CC(C(C)(C)C)OC(=O)C2CCCN2C1=O
Isomeric SMILES
CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)O[C@@H](C[C@H](C[C@@H]([C@@H](C3=N[C@H](CS3)/C=C(/C(=O)N[C@H](C(=O)N([C@H](C(=O)N1)C)C)CC4=CC=C(C=C4)OC)\C)C)O)C)C(C)(C)C

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
826.11 g/molcalc.
Exact mass
825.471 Dacalc.
LogP (octanol/water)
4.94calc.
Topological polar surface area
166.9 Ųcalc.
Hydrogen bond donors
3calc.
Hydrogen bond acceptors
10calc.
Rotatable bonds
5calc.
Heavy atoms
58calc.
Rings
4calc.
Aromatic rings
1calc.
Fraction sp3 carbons
0.68calc.
Formal charge
0calc.
Stereocentres
10calc.
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=C1C=CC2CSC(=N2)CCCCCCOC(=O)C2CCCN2C(=O)CNC(=O)CNC(=O)C(Cc2ccccc2)N1

O=C1C=CC2CSC(=N2)CCCCCCOC(=O)C2CCCN2C(=O)CNC(=O)CNC(=O)C(Cc2ccccc2)N1

4 rings, 42 atoms.

4 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.

Apratoxin B suppliers

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

Frequently asked questions

Quick answers about Apratoxin B, based on the data on this page

What is Apratoxin B?

Apratoxin B is an apratoxin and a member of 1,3-thiazoles.

What is the CAS number of Apratoxin B?

The CAS registry number of Apratoxin B is 444885-29-4.

What is the molecular formula and weight of Apratoxin B?

The molecular formula of Apratoxin B is C44H67N5O8S and its molar mass is 826.11 g/mol.

What is Apratoxin B used for?

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

Is Apratoxin B hazardous?

No GHS hazard classification for Apratoxin B 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 Apratoxin B?

Apratoxin B 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 Apratoxin B?

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

What is the price of Apratoxin B?

Suppliers quote Apratoxin B 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 Apratoxin B

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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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