Chemical identity

Rifabutin EP Impurity B

CAS 51756-80-0 · C37H46N2O12

01Identity

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

Lazychem IDLC-26967
PubChem CID12889622
NameRifabutin EP Impurity B
CAS RN51756-80-0
Molecular formulaC37H46N2O12
Molecular weight710.77 g/mol
IUPAC name3-Aminorifamycin S
InChIKeySMPJCQGFZSDIHE-GVDHMVJUSA-N

02Structure identifiers

2D structurePubChem CID 12889622
2D structure: Rifabutin EP Impurity B, CAS 51756-80-0
Structure of Rifabutin EP Impurity B (CAS 51756-80-0). LazyChem record. Source identity: PubChem CID 12889622. Confirm the identifiers before analytical use.Download structure image

Structure facts for this exact identity.

Molecular formulaC37H46N2O12
InChIKeySMPJCQGFZSDIHE-GVDHMVJUSA-N
Ring count5
Defined stereocentres9
Unassigned stereocentres0
SMILESC[C@H]1/C=C/C=C(\C(=O)NC2=C(C(=O)C3=C(C2=O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)N)/C
InChIInChI=1S/C37H46N2O12/c1-15-11-10-12-16(2)36(47)39-27-26(38)31(44)23-24(32(27)45)30(43)20(6)34-25(23)35(46)37(8,51-34)49-14-13-22(48-9)17(3)33(50-21(7)40)19(5)29(42)18(4)28(15)41/h10-15,17-19,22,28-29,33,41-43H,38H2,1-9H3,(H,39,47)/b11-10+,14-13+,16-12-/t15-,17+,18+,19+,22-,28-,29+,33+,37-/m0/s1

03Stereochemistry

The published structure contains 9 defined and 0 unassigned tetrahedral stereocentres. The exact wedge-and-dash depiction is shown above.

Defined stereocentres92D structure
Unassigned stereocentres02D structure
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 512Before 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 51756-80-0 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 51756-80-0 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

  • 3-Amino-1,4-dideoxy-1,4-dihydro-1,4-dioxorifamycin
  • Rifabutin EP Impurity B/ 3-Aminorifamycin S

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