Chemical identity

Rifabutin EP Impurity C / 21,31-Didehydro Rifabutin

CAS 2241829-23-0 · C46H60N4O11

01Identity

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

Lazychem IDLC-26968
PubChem CID138394031
NameRifabutin EP Impurity C / 21,31-Didehydro Rifabutin
CAS RN2241829-23-0
Molecular formulaC46H60N4O11
Molecular weight844.99 g/mol
IUPAC name21,31-Didehydrorifabutin
InChIKeyZSCGLWDRPXJXJF-BJGNELAZSA-N

02Structure identifiers

2D structurePubChem CID 138394031
2D structure: Rifabutin EP Impurity C / 21,31-Didehydro Rifabutin, CAS 2241829-23-0
Structure of Rifabutin EP Impurity C / 21,31-Didehydro Rifabutin (CAS 2241829-23-0). LazyChem record. Source identity: PubChem CID 138394031. Confirm the identifiers before analytical use.Download structure image

Structure facts for this exact identity.

Molecular formulaC46H60N4O11
InChIKeyZSCGLWDRPXJXJF-BJGNELAZSA-N
Ring count6
Defined stereocentres8
Unassigned stereocentres0
SMILESC[C@@H]1[C@H](/C=C/O[C@@]2(C(=O)C3=C(O2)C(=C(C4=C3C5=NC6(CCN(CC6)CC(C)C)N=C5C(=C4O)NC(=O)/C(=C\C=C\C(=C)[C@@H]([C@H]([C@H]([C@H]([C@@H]1OC(=O)C)C)O)C)O)/C)O)C)C)OC
InChIInChI=1S/C46H60N4O11/c1-22(2)21-50-18-16-46(17-19-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5)41(60-29(9)51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46/h12-15,20,22,25-27,30,37-38,41,52-55H,3,16-19,21H2,1-2,4-11H3,(H,47,57)/b13-12+,20-15+,24-14-/t25-,26-,27-,30+,37+,38-,41-,45+/m1/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 2241829-23-0 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 2241829-23-0 was not found in the reviewed exact-CAS mapping. Generic and analogue entries were not evaluated.

05Names and relationships

Associated parent compound

Rifabutin

View API and impurity family

Other names

  • Rifabutin EP Impurity C
  • UNII-OE5X0F52QG
  • Rifabutin impurity C [EP]
  • RIFABUTIN IMPURITY C [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