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Heterocyclic building blocks

Sch 52900

CAS 174285-71-3Formula C31H30N6O7S4Molar mass 726.88 g/mol
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Sch 52900 chemical structure, C31H30N6O7S4, CAS 174285-71-3
2D chemical structure

Key facts

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All properties
CAS number
174285-71-3
Formula
C31H30N6O7S4
Molar mass
726.88 g/mol
HS code
293499
Category
Heterocyclic building blocks

What is Sch 52900?

Plain description, key identifiers and synonyms

PRYIVLXRWBBBJH-AUZUSQCWSA-N has been reported in Gliocladium.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(1S,2S,3S,11R,14S)-2-hydroxy-3-[(1S,2S,3S,11R,14S)-2-hydroxy-14-(1-hydroxyethyl)-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-14,18-dimethyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione
CAS number
174285-71-3
Molecular formula
C31H30N6O7S4
InChIKey
PRYIVLXRWBBBJH-AUZUSQCWSA-N
InChI
InChI=1S/C31H30N6O7S4/c1-13(38)29-25(44)37-21-28(15-10-6-8-12-17(15)33-21,19(40)31(37,48-46-29)24(43)35(29)4)27-14-9-5-7-11-16(14)32-20(27)36-22(41)26(2)34(3)23(42)30(36,18(27)39)47-45-26/h5-13,18-21,32-33,38-40H,1-4H3/t13?,18-,19-,20+,21+,26-,27+,28+,29-,30-,31-/m0/s1
Canonical SMILES
CC(O)C12SSC3(C(=O)N1C)C(O)C1(C45c6ccccc6NC4N4C(=O)C6(C)SSC4(C(=O)N6C)C5O)c4ccccc4NC1N3C2=O
Isomeric SMILES
CC([C@]12C(=O)N3[C@@H]4[C@]([C@@H]([C@@]3(C(=O)N1C)SS2)O)(C5=CC=CC=C5N4)[C@]67[C@@H]([C@]89C(=O)N([C@](C(=O)N8[C@H]6NC1=CC=CC=C71)(SS9)C)C)O)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
726.88 g/molcalc.
Exact mass
726.1059 Dacalc.
LogP (octanol/water)
0.69calc.
Topological polar surface area
166 Ųcalc.
Hydrogen bond donors
5calc.
Hydrogen bond acceptors
13calc.
Rotatable bonds
2calc.
Heavy atoms
48calc.
Rings
12calc.
Aromatic rings
2calc.
Fraction sp3 carbons
0.48calc.
Formal charge
0calc.
Stereocentres
11calc.
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=C1C2NC(=O)C3(CC4(C56CC78SSC(NC7=O)C(=O)N8C5Nc5ccccc56)c5ccccc5NC4N13)SS2

O=C1C2NC(=O)C3(CC4(C56CC78SSC(NC7=O)C(=O)N8C5Nc5ccccc56)c5ccccc5NC4N13)SS2

12 rings, 40 atoms.

12 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.

Sch 52900 suppliers

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Sch 52900 price

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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 Sch 52900 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 Sch 52900 is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

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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