Chemical identity

Josamycin EP Impurity E

CAS 40615-47-2 · C43H71NO15

01Identity

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

Lazychem IDLC-17779
PubChem CID6443528
NameJosamycin EP Impurity E
CAS RN40615-47-2
Molecular formulaC43H71NO15
Molecular weight842.02 g/mol
IUPAC name(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[[3,6-Dideoxy-4-O-[2,6-dideoxy-3-C-methyl-4-O-(3-methylbutanoyl)-a-L-ribo-hexopyranosyl]-3-(dimethylamino)-ß-D-glucopyranosyl]oxy]-10-hydroxy-5-methoxy-9,16-dimethyl-7-(2-oxoethyl)-4-(propanoyloxy)oxacyclohexadeca-11,13-dien-2-one
InChIKeyMGVDOYIXWZRNIN-WTMIRVJVSA-N

02Structure identifiers

2D structurePubChem CID 6443528
Two-dimensional chemical structure of Josamycin EP Impurity E, CAS 40615-47-2
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 3 rings, includes aliphatic carbon. These statements are calculated from the published structure string.

Defined stereocentres0
Unassigned stereocentres16
Ring count3
Secondary amines0
Tertiary amines1
N-methyl amine sites2
SMILESCCC(=O)OC1CC(=O)OC(C/C=C/C=C\C(C(CC(C(C1OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O)C)O)C
InChINot listed
Formula from structureC43H71NO15
Molecular weight from structure842.02 g/mol

03Stereochemistry

The published structure contains 0 defined and 16 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.

Defined centres0Structure assigned
Unassigned centres16Structure unspecified
Assignment statusUnassignedExact published identity
Tetrahedral upper bound≤ 65,536Before 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.

04Possible N-nitroso structures

Shown for structural screening only. These candidates are not confirmed impurities, formation predictions or analytical findings.

Matched amine site1 candidate
Chemical structure of Josamycin EP Impurity E with the matched amine site highlighted in amber
Amber identifies the screened atom and adjacent bonds.
Possible structure candidateUnverified identity
First calculated possible N-nitroso structure derived from Josamycin EP Impurity E, with the new N-nitroso group highlighted in amber
The new N-N=O atoms and bonds are highlighted. No CAS number or compound name is assigned by this calculation.
Candidate 1Possible N-nitroso structural candidate
Calculated formula
C42H68N2O16
Candidate SMILES
CCC(=O)OC1CC(=O)OC(C)C/C=C/C=C\C(O)C(C)CC(CC=O)C(OC2OC(C)C(OC3CC(C)(O)C(OC(=O)CC(C)C)C(C)O3)C(N(C)N=O)C2O)C1OC

Interpretation: A structural alert alone does not establish that a nitrosamine forms. Evaluate nitrite sources, amine reagents, pH, temperature, process sequence, purge and analytical evidence.

05India 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 40615-47-2 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 40615-47-2 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.

06Names and relationships

Associated parent compound

Josamycin

View API and impurity family

Other names

  • Yl 704 A1
  • 40615-47-2
  • Leucomycin V, 4(B)-(3-methylbutanoate) 3-propanoate
  • RefChem:195655
  • [6-[4-(dimethylamino)-5-hydroxy-6-[[(11Z,13E)-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-4-propanoyloxy-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate

Related records from the same parent family

07Documented 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.

08Sources