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Nucleosides and nucleotides

Esculeoside A

Also known as (23S,25S)-23-acetoxy-5alpha,22alphaN-3beta,27-dihydroxyspirosolan-3-O-beta-lycotetraosyl-27-O-beta-D-glucopyranoside, 3-o-beta-Lycotetraosyl (5S,22S,23S,25S)-23-acetoxy-3beta,27-dihydroxyspirosolane 27-o-beta-D-glucopyranoside

CAS 532387-86-3Formula C58H95NO29Molar mass 1,270.38 g/mol
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Esculeoside A chemical structure, C58H95NO29, CAS 532387-86-3
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
532387-86-3
Formula
C58H95NO29
Molar mass
1,270.38 g/mol
HS code
293499
Category
Nucleosides and nucleotides

What is Esculeoside A?

Plain description, key identifiers and synonyms

Esculeoside A is a steroid saponin that is spirosolane-3,23,27-triol in which the hydroxy group at position 23 is acetylated and the hydroxy groups at positions 3 and 27 are glycosylated by lycotetraosyl and a beta-D-glucopyranosyl moieties respectively. Isolated from the fruits of Lycopersicon esculentum, it exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a saponin, a steroid alkaloid, an azaspiro compound, an oxaspiro compound and a steroid saponin.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
[(1R,2S,3'S,4S,5'S,6S,7S,8R,9S,12S,13S,16S,18S)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,9,13-trimethyl-5'-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-3'-yl] acetate
CAS number
532387-86-3 CAS number cross-checked
Molecular formula
C58H95NO29
UNII
G4UT79K5T5
InChIKey
VSQBWNYALURFOT-ZSFCQSFNSA-N
InChI
InChI=1S/C58H95NO29/c1-21-36-30(88-58(21)35(79-22(2)64)11-23(14-59-58)19-77-51-45(74)41(70)38(67)31(15-60)81-51)13-28-26-6-5-24-12-25(7-9-56(24,3)27(26)8-10-57(28,36)4)80-53-47(76)43(72)48(34(18-63)84-53)85-55-50(87-54-46(75)42(71)39(68)32(16-61)82-54)49(40(69)33(17-62)83-55)86-52-44(73)37(66)29(65)20-78-52/h21,23-55,59-63,65-76H,5-20H2,1-4H3/t21-,23-,24-,25-,26+,27-,28-,29+,30-,31+,32+,33+,34+,35-,36-,37-,38+,39+,40+,41-,42-,43+,44+,45+,46+,47+,48-,49-,50+,51+,52-,53+,54-,55-,56-,57-,58-/m0/s1
Canonical SMILES
CC(=O)OC1CC(COC2OC(CO)C(O)C(O)C2O)CNC12OC1CC3C4CCC5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C
Isomeric SMILES
C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)C)C)O[C@]11[C@H](C[C@@H](CN1)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC(=O)C

Synonyms

  • (23S,25S)-23-acetoxy-5alpha,22alphaN-3beta,27-dihydroxyspirosolan-3-O-beta-lycotetraosyl-27-O-beta-D-glucopyranoside
  • 3-o-beta-Lycotetraosyl (5S,22S,23S,25S)-23-acetoxy-3beta,27-dihydroxyspirosolane 27-o-beta-D-glucopyranoside

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
1,270.38 g/molcalc.
Exact mass
1,269.599 Dacalc.
LogP (octanol/water)
-6.36calc.
Topological polar surface area
463.5 Ųcalc.
Hydrogen bond donors
17calc.
Hydrogen bond acceptors
30calc.
Rotatable bonds
16calc.
Heavy atoms
88calc.
Rings
11calc.
Aromatic rings
0calc.
Fraction sp3 carbons
0.98calc.
Formal charge
0calc.
Stereocentres
37calc.
Lipinski rule of five
Fails (3 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, C1CCC(OCC2CCC3(CC4C(CC5C4CCC4C6CCC(OC7CCC(OC8OCCC(OC9CCCCO9)C8OC8CCCCO8)CO7)CC6CCC45)O3)NC2)OC1

C1CCC(OCC2CCC3(CC4C(CC5C4CCC4C6CCC(OC7CCC(OC8OCCC(OC9CCCCO9)C8OC8CCCCO8)CO7)CC6CCC45)O3)NC2)OC1

11 rings, 61 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.

Esculeoside A suppliers

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Esculeoside 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

Roles

  • antineoplastic agent
  • metabolite
  • pharmaceutical

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

Frequently asked questions

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

What is Esculeoside A?

Esculeoside A is a steroid saponin that is spirosolane-3,23,27-triol in which the hydroxy group at position 23 is acetylated and the hydroxy groups at positions 3 and 27 are glycosylated by lycotetraosyl and a beta-D-glucopyranosyl moieties respectively.

What is the CAS number of Esculeoside A?

The CAS registry number of Esculeoside A is 532387-86-3.

What is the molecular formula and weight of Esculeoside A?

The molecular formula of Esculeoside A is C58H95NO29 and its molar mass is 1,270.38 g/mol.

What is Esculeoside A used for?

Known uses and roles of Esculeoside A include antineoplastic agent, metabolite and pharmaceutical.

Is Esculeoside A hazardous?

No GHS hazard classification for Esculeoside 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 Esculeoside A?

Esculeoside A 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 Esculeoside A?

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

What is the price of Esculeoside A?

Suppliers quote Esculeoside 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 Esculeoside 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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