Chemical identity

Aesculuside B (Desacylescin I)

CAS 26339-92-4 · C48H78O22

01Identity

Identifiers and names for this exact compound. Empty fields are left unassigned.

Lazychem IDLC-05123
PubChem CID10724706
NameAesculuside B (Desacylescin I)
CAS RN26339-92-4
Molecular formulaC48H78O22
Molecular weight1007.14 g/mol
IUPAC name(2S, 3S, 4S, 5R, 6R)-4-hydroxy-6-(((3S, 4S, 6aR, 6bS, 8R, 8aR, 9R, 10R, 14bR)-8, 9, 10-trihydroxy-4, 8a-bis(hydroxymethyl)-4, 6a, 6b, 11, 11, 14b-hexamethyl-1, 2, 3, 4, 4a, 5, 6, 6a, 6b, 7, 8, 8a, 9, 10, 11, 12, 12a, 14, 14a, 14b-icosahydropicen-3-yl)oxy)-5-(((2R, 3S, 4R, 5R, 6S)-3, 4, 5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-3-(((2S, 3R, 4S, 5S, 6R)-3, 4, 5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-carboxylic acid
InChIKeyTWYGNCHWUKMUKE-YYXJHCSDSA-N

02Structure identifiers

2D structurePubChem CID 10724706
Two-dimensional chemical structure of Aesculuside B (Desacylescin I), CAS 26339-92-4
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 8 rings, includes aliphatic carbon, has 27 defined stereocentres. These statements are calculated from the published structure string.

Defined stereocentres27
Unassigned stereocentres0
Ring count8
Secondary amines0
Tertiary amines0
N-methyl amine sites0
SMILESC[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC([C@H]([C@@H]5O)O)(C)C)CO)O)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O
InChINot listed
Formula from structureC48H78O22
Molecular weight from structure1007.14 g/mol

03Stereochemistry

The published structure contains 27 defined and 0 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.

Defined centres27Structure assigned
Unassigned centres0Structure unspecified
Assignment statusFully assignedExact published identity
Tetrahedral upper bound2^27Before symmetry reduction

Published same-connectivity configurations

1 record

These records have the same connectivity, molecular formula and protonation layer, but a different complete InChIKey stereochemical layer. Only separately structure-linked records are shown.

No additional structure-linked configuration with the same connectivity is currently present in the LazyChem dataset.

Scope: The mathematical 2^n value is only an upper bound. Symmetry and other stereogenic elements can change the number of distinct stereoisomers. A hypothetical configuration is not published as a compound record without a verified structure identity.

04India status for this compound

These results apply only to this exact compound name and CAS number. Confirm the current official instruments before making a regulatory decision.

NDPS / RCSNO EXACT MATCH FOUNDCAS 26339-92-4 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 26339-92-4 has no exact match in the reviewed SCOMET list.
Review date2026-08-01Recheck the current official instruments for the material, concentration, activity and date in question.

05Names and relationships

Associated parent compound

Aesculuside B

View associated product family

Other names

  • Aesculuside B
  • CID 10724706
  • 26339-92-4
  • (2S,3S,4S,5R,6R)-6-[[(3S,4S,4Ar,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8,9,10-trihydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid
  • Desacylescin I
  • orb612011
  • orb3179815
  • DTXSID201317214
  • 16alpha,21beta,22alpha,24,28-Pentahydroxyolean-12-en-3beta-yl beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-beta-D-glucopyranosiduronic acid

Related records from the same parent family

No related records are linked by parent name.

06Documented history

Dated discovery, occurrence, use and issue claims are published only when a suitable primary or government source is available.

No dated history available

No verified discovery, first report, occurrence, use or issue event is currently available for this identity.

07Sources