Chemical identity

Pregna-1,4-diene-3,20-dione-9-fluoro-11?,17,21-trihydroxy-6?-methyl-21-methanesulfonate

CAS 2796-99-8 · C23H31FO7S

01Identity

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

Lazychem IDLC-15549
PubChem CID169445822
NamePregna-1,4-diene-3,20-dione-9-fluoro-11?,17,21-trihydroxy-6?-methyl-21-methanesulfonate
CAS RN2796-99-8
Molecular formulaC23H31FO7S
Molecular weight470.55 g/mol
IUPAC name2-((6S,8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl methanesulfonate
InChIKeyDGISQSXPSOFZGZ-ANMQSBJQSA-N

02Structure identifiers

2D structurePubChem CID 169445822
2D structure: Pregna-1,4-diene-3,20-dione-9-fluoro-11?,17,21-trihydroxy-6?-methyl-21-methanesulfonate, CAS 2796-99-8
Structure of Pregna-1,4-diene-3,20-dione-9-fluoro-11?,17,21-trihydroxy-6?-methyl-21-methanesulfonate (CAS 2796-99-8). LazyChem record. Source identity: PubChem CID 169445822. Confirm the identifiers before analytical use.Download structure image

Structure facts for this exact identity.

Molecular formulaC23H31FO7S
InChIKeyDGISQSXPSOFZGZ-ANMQSBJQSA-N
Ring count4
Defined stereocentres8
Unassigned stereocentres0
SMILESC[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@]2([C@@]4(C1=CC(=O)C=C4)C)F)O)C)(C(=O)COS(=O)(=O)C)O
InChIInChI=1S/C23H31FO7S/c1-13-9-17-15-6-8-22(28,19(27)12-31-32(4,29)30)21(15,3)11-18(26)23(17,24)20(2)7-5-14(25)10-16(13)20/h5,7,10,13,15,17-18,26,28H,6,8-9,11-12H2,1-4H3/t13-,15-,17-,18-,20-,21-,22-,23-/m0/s1

03Stereochemistry

The published structure contains 8 defined and 0 unassigned tetrahedral stereocentres. The exact wedge-and-dash depiction is shown above.

Defined stereocentres82D structure
Unassigned stereocentres02D structure
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 256Before 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 2796-99-8 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 2796-99-8 was not found in the reviewed exact-CAS mapping. Generic and analogue entries were not evaluated.

05Names and relationships

Associated parent compound

Fluorometholone

View API and impurity family

Other names

  • Fluorometholone Impurity 3

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