Chemical identity

Vancomycin EP Impurity H (Free Base)

CAS 357396-41-9 · C66H76ClN9O24

01Identity

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

Lazychem IDLC-30563
PubChem CID11400672
NameVancomycin EP Impurity H (Free Base)
CAS RN357396-41-9
Molecular formulaC66H76ClN9O24
Molecular weight1414.83 g/mol
IUPAC name3.6-Dechlorovancomycin B
InChIKeyVLPGMAYFKJWDJA-OGOSXKADSA-N

02Structure identifiers

2D structurePubChem CID 11400672
2D structure: Vancomycin EP Impurity H (Free Base), CAS 357396-41-9
Structure of Vancomycin EP Impurity H (Free Base) (CAS 357396-41-9). LazyChem record. Source identity: PubChem CID 11400672. Confirm the identifiers before analytical use.Download structure image

Structure facts for this exact identity.

Molecular formulaC66H76ClN9O24
InChIKeyVLPGMAYFKJWDJA-OGOSXKADSA-N
Ring count12
Defined stereocentres18
Unassigned stereocentres0
SMILESC[C@H]1[C@H]([C@@](C[C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H]5C(=O)N[C@@H]7C8=CC(=C(C=C8)O)C9=C(C=C(C=C9O)O)[C@H](NC(=O)[C@H]([C@@H](C1=CC=C(O4)C=C1)O)NC7=O)C(=O)O)CC(=O)N)NC(=O)[C@@H](CC(C)C)NC)O)Cl)CO)O)O)(C)N)O
InChIInChI=1S/C66H76ClN9O24/c1-24(2)14-35(70-5)58(87)75-50-52(83)28-9-13-39(34(67)16-28)97-41-18-29-17-40(55(41)100-65-56(54(85)53(84)42(23-77)98-65)99-44-22-66(4,69)57(86)25(3)95-44)96-31-10-6-26(7-11-31)51(82)49-63(92)74-48(64(93)94)33-19-30(78)20-38(80)45(33)32-15-27(8-12-37(32)79)46(60(89)76-49)73-61(90)47(29)72-59(88)36(21-43(68)81)71-62(50)91/h6-13,15-20,24-25,35-36,42,44,46-54,56-57,65,70,77-80,82-86H,14,21-23,69H2,1-5H3,(H2,68,81)(H,71,91)(H,72,88)(H,73,90)(H,74,92)(H,75,87)(H,76,89)(H,93,94)/t25-,35+,36-,42+,44-,46+,47+,48-,49-,50+,51+,52+,53+,54-,56+,57+,65-,66-/m0/s1

03Stereochemistry

The published structure contains 18 defined and 0 unassigned tetrahedral stereocentres. The exact wedge-and-dash depiction is shown above.

Defined stereocentres182D structure
Unassigned stereocentres02D structure
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 262,144Before 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

A record-level structural review indicates a possible N-nitroso candidate. This is not a confirmed impurity, formation prediction or analytical finding.

Possible structure candidateUnconfirmed identity
Possible N-nitroso structural candidate related to Vancomycin EP Impurity H (Free Base), CAS 357396-41-9
No CAS number, formation claim or analytical confirmation is assigned.

A structural result alone does not establish that a nitrosamine forms. A process-specific and analytical assessment is required.

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 / RCSNOT FOUND IN REVIEWED ENTRIESCAS 357396-41-9 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 357396-41-9 was not found in the reviewed exact-CAS mapping. Generic and analogue entries were not evaluated.

06Names and relationships

Associated parent compound

VANCOMYCIN

View API and impurity family

Other names

  • Monodechlorovancomycin
  • Mono-dechloro-6-vancomycin B

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