Chemical identity

3-O-Propyl Estrone

CAS 1852-86-4 · C21H28O2

01Identity

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

Lazychem IDLC-02659
PubChem CID15767572
Name3-O-Propyl Estrone
CAS RN1852-86-4
Molecular formulaC21H28O2
Molecular weight312.45 g/mol
IUPAC name(8R,9S,13S,14S)-13-Methyl-3-propoxy-6,7,8,9,11,12,13,14,15,16-decahydro-17H-cyclopenta[a]phenanthren-17-one
InChIKeyJEQDUPLREMIUDB-BNDYYXHWSA-N

02Structure identifiers

2D structurePubChem CID 15767572
2D structure: 3-O-Propyl Estrone, CAS 1852-86-4
Structure of 3-O-Propyl Estrone (CAS 1852-86-4). LazyChem record. Source identity: PubChem CID 15767572. Confirm the identifiers before analytical use.Download structure image

Structure facts for this exact identity.

Molecular formulaC21H28O2
InChIKeyJEQDUPLREMIUDB-BNDYYXHWSA-N
Ring count4
Defined stereocentres4
Unassigned stereocentres0
SMILESCCCOC1=CC2=C(C=C1)[C@H]3CC[C@]4([C@H]([C@@H]3CC2)CCC4=O)C
InChIInChI=1S/C21H28O2/c1-3-12-23-15-5-7-16-14(13-15)4-6-18-17(16)10-11-21(2)19(18)8-9-20(21)22/h5,7,13,17-19H,3-4,6,8-12H2,1-2H3/t17-,18-,19+,21+/m1/s1

03Stereochemistry

The published structure contains 4 defined and 0 unassigned tetrahedral stereocentres. The exact wedge-and-dash depiction is shown above.

Defined stereocentres42D structure
Unassigned stereocentres02D structure
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 16Before 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 / RCSNOT FOUND IN REVIEWED ENTRIESCAS 1852-86-4 was not found in the reviewed exact-identity entries. Generic, class, analogue, salt and isomer provisions were not evaluated.
SCOMETNOT FOUND IN REVIEWED CAS ENTRIESCAS 1852-86-4 was not found in the reviewed exact-CAS mapping. Generic and analogue entries were not evaluated.

05Names and relationships

Associated parent compound

Estrone

View API and impurity family

Other names

  • (8R,9S,13S,14S)-13-methyl-3-propoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
  • JEQDUPLREMIUDB-BNDYYXHWSA-N
  • 3-n-propoxy-13beta-methylgona-1,3,5(10)-trien-17-one
  • (8R,9S,13S,14S)-13-methyl-3-propoxy-7,8,9,11,12,13,15,16-octahydro-6H-cyclopenta[a]phenanthren-17(14H)-one

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