Chemical identity

Spiramycin III

CAS 24916-52-7 · C46H78N2O15

01Identity

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

Lazychem IDLC-28409
PubChem CID53297409
NameSpiramycin III
CAS RN24916-52-7
Molecular formulaC46H78N2O15
Molecular weight899.13 g/mol
IUPAC name(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-(((2S,3R,4R,5S,6R)-5-(((2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyltetrahydro-2H-pyran-2-yl)oxy)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-10-(((2R,5S,6R)-5-(dimethylamino)-6-methyltetrahydro-2H-pyran-2-yl)oxy)-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)oxacyclohexadeca-11,13-dien-4-yl propionate
InChIKeyHSZLKTCKAYXVBX-LYIMTGTFSA-N

02Structure identifiers

2D structurePubChem CID 53297409
Two-dimensional chemical structure of Spiramycin III, CAS 24916-52-7
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 4 rings, includes aliphatic carbon, has 19 defined stereocentres. These statements are calculated from the published structure string.

Defined stereocentres19
Unassigned stereocentres0
Ring count4
Secondary amines0
Tertiary amines2
N-methyl amine sites4
SMILESCCC(=O)O[C@@H]1CC(=O)O[C@@H](C/C=C/C=C/[C@@H]([C@@H](C[C@@H]([C@@H]([C@H]1OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)O)N(C)C)O)CC=O)C)O[C@H]4CC[C@@H]([C@H](O4)C)N(C)C)C
InChINot listed
Formula from structureC46H78N2O15
Molecular weight from structure899.13 g/mol

03Stereochemistry

The published structure contains 19 defined and 0 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.

Defined centres19Structure assigned
Unassigned centres0Structure unspecified
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 524,288Before 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.

04Possible N-nitroso structures

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

Matched amine site2 candidates
Chemical structure of Spiramycin III 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 Spiramycin III, 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
C45H75N3O16
Candidate SMILES
CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)N=O)[C@H]2O)[C@H]1OC
Candidate 2Possible N-nitroso structural candidate
Calculated formula
C45H75N3O16
Candidate SMILES
CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O[C@H]2CC[C@H](N(C)N=O)[C@@H](C)O2)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC

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 24916-52-7 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 24916-52-7 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

Spiramycin

View API and impurity family

Other names

  • spiramycin III
  • 24916-52-7
  • Foromacidin C
  • 0NHE9TRJ93
  • DTXSID9023596
  • RefChem:932049
  • DTXCID403596
  • Spiramycin III (contains up to 13% Spiramycin I)
  • SPIRAMYCIN III [MI]
  • orb1701573
  • CHEMBL6143528
  • SCHEMBL31065710

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