Chemical identity

3-Hydroxy-4-methoxyestra-1,3,5(10)-trien-17-one

CAS 17117-72-5 · C21H22O6

01Identity

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

Lazychem IDLC-12080
PubChem CID53885409
Name3-Hydroxy-4-methoxyestra-1,3,5(10)-trien-17-one
CAS RN17117-72-5
Molecular formulaC21H22O6
Molecular weight370.41 g/mol
IUPAC name(2R,3S)-5-hydroxy-2-(((4-methylbenzoyl)oxy)methyl)tetrahydrofuran-3-yl 4-methylbenzoate
InChIKeyHMTWHMYPWSAEHP-PAMZHZACSA-N

02Structure identifiers

2D structurePubChem CID 53885409
Two-dimensional chemical structure of 3-Hydroxy-4-methoxyestra-1,3,5(10)-trien-17-one, CAS 17117-72-5
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 3 rings, includes aromatic atoms, includes aliphatic carbon, has 2 defined stereocentres. These statements are calculated from the published structure string.

Defined stereocentres2
Unassigned stereocentres1
Ring count3
Secondary amines0
Tertiary amines0
N-methyl amine sites0
SMILESCC1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H](CC(O2)O)OC(=O)C3=CC=C(C=C3)C
InChINot listed
Formula from structureC21H22O6
Molecular weight from structure370.41 g/mol

03Stereochemistry

The published structure contains 2 defined and 1 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.

Defined centres2Structure assigned
Unassigned centres1Structure unspecified
Assignment statusPartially assignedExact published identity
Tetrahedral upper bound≤ 8Before 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 17117-72-5 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 17117-72-5 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

Decitabine

View associated product family

Other names

  • Decitabine Impurity 3
  • 3-Hydroxy-4-methoxyestra-1,3,5(10)-trien-17-one
  • (8R,9S,13S,14S)-3-hydroxy-4-methoxy-13-methyl-6,7,8,9,11,12,13,14,15,16-decahydro-17H-cyclopenta[a]phenanthren-17-one
  • 2-Deoxy-5-O-(4-phenylbenzoyl)-D-erythro-pentofuranose
  • 17117-72-5
  • 7DTZ95Q75S
  • RefChem:935446
  • (2R,3S)-5-hydroxy-2-(((4-Methylbenzoyl)oxy)Methyl)tetrahydrofuran-3-yl 4-Methylbenzoate
  • [(2R,3S)-5-hydroxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
  • SCHEMBL9715499
  • DB-234849
  • CS-0007907

Related records from the same parent family

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