Chemical identity

Ergocalciferol EP Impurity E

CAS 115-61-7 · C28H44O

01Identity

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

Lazychem IDLC-14302
PubChem CID9547230
NameErgocalciferol EP Impurity E
CAS RN115-61-7
Molecular formulaC28H44O
Molecular weight396.7 g/mol
IUPAC name(3S,6E,22E)-9,10-Secoergosta-5(10),6,8,22-tetraen-3-ol
InChIKeyXQFJZHAVTPYDIQ-LETJEVNCSA-N

02Structure identifiers

2D structurePubChem CID 9547230
2D structure: Ergocalciferol EP Impurity E, CAS 115-61-7
Structure of Ergocalciferol EP Impurity E (CAS 115-61-7). LazyChem record. Source identity: PubChem CID 9547230. Confirm the identifiers before analytical use.Download structure image

Structure facts for this exact identity.

Molecular formulaC28H44O
InChIKeyXQFJZHAVTPYDIQ-LETJEVNCSA-N
Ring count3
Defined stereocentres6
Unassigned stereocentres0
SMILESCC1=C(C[C@H](CC1)O)/C=C/C2=CCC[C@]3([C@H]2CC[C@@H]3[C@H](C)/C=C/[C@H](C)C(C)C)C
InChIInChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h8-10,12-13,19-20,22,25-27,29H,7,11,14-18H2,1-6H3/b10-9+,13-12+/t20-,22+,25-,26+,27-,28+/m0/s1

03Stereochemistry

The published structure contains 6 defined and 0 unassigned tetrahedral stereocentres. The exact wedge-and-dash depiction is shown above.

Defined stereocentres62D structure
Unassigned stereocentres02D structure
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 64Before symmetry reduction

Published same-connectivity configurations

2 records

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.

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 115-61-7 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 115-61-7 was not found in the reviewed exact-CAS mapping. Generic and analogue entries were not evaluated.

05Names and relationships

Associated parent compound

Ergocalciferol

View API and impurity family

Other names

  • Tachysterol2
  • Tachysterol
  • Tachysterin2
  • UNII-9SOR58S8QJ
  • (6E,22E)-(3R)-9,10-Secoergosta-5(10),6,8,22-tetraen-3-ol
  • TACHYSTEROL [MI]
  • EINECS 204-096-7
  • (6E,22E)-(3S)-9,10-seco-5(10),6,8,22-ergostatetraen-3-ol
  • 9,10-Secoergosta-5(10),6,8,22-tetraen-3-ol, (3.beta.,6E,22E)-
  • ERGOCALCIFEROL IMPURITY E [EP IMPURITY]

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