Chemical identity

Sugammadex Disulfide Impurity

CAS 2412952-81-7 · C72H112O48S9

01Identity

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

Lazychem IDLC-28497
PubChem CID165429130
NameSugammadex Disulfide Impurity
CAS RN2412952-81-7
Molecular formulaC72H112O48S9
Molecular weight2034.2 g/mol
IUPAC nameHeptakis(6-S-(2-carboxyethyl)-6-thio)-mono(6-S-(2-carboxyethyl)-6-disulfide)cyclomaltooctaose
InChIKeyVUHTWNNVTFYECP-VTHZAVIASA-N

02Structure identifiers

2D structurePubChem CID 165429130
2D structure: Sugammadex Disulfide Impurity, CAS 2412952-81-7
Structure of Sugammadex Disulfide Impurity (CAS 2412952-81-7). LazyChem record. Source identity: PubChem CID 165429130. Confirm the identifiers before analytical use.Download structure image

Structure facts for this exact identity.

Molecular formulaC72H112O48S9
InChIKeyVUHTWNNVTFYECP-VTHZAVIASA-N
Ring count30
Defined stereocentres40
Unassigned stereocentres0
SMILESC(CSC[C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7O)O)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8O)O)O[C@@H]9[C@H](O[C@H](O2)[C@@H]([C@H]9O)O)CSCCC(=O)O)CSCCC(=O)O)CSCCC(=O)O)CSSCCC(=O)O)CSCCC(=O)O)CSCCC(=O)O)CSCCC(=O)O)O)O)C(=O)O
InChIInChI=1S/C72H112O48S9/c73-33(74)1-9-121-17-25-57-41(89)49(97)65(105-25)114-58-26(18-122-10-2-34(75)76)107-67(51(99)43(58)91)116-60-28(20-124-12-4-36(79)80)109-69(53(101)45(60)93)118-62-30(22-126-14-6-38(83)84)111-71(55(103)47(62)95)120-64-32(24-129-128-16-8-40(87)88)112-72(56(104)48(64)96)119-63-31(23-127-15-7-39(85)86)110-70(54(102)46(63)94)117-61-29(21-125-13-5-37(81)82)108-68(52(100)44(61)92)115-59-27(19-123-11-3-35(77)78)106-66(113-57)50(98)42(59)90/h25-32,41-72,89-104H,1-24H2,(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)/t25-,26-,27-,28-,29-,30-,31-,32-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-/m1/s1

03Stereochemistry

The published structure contains 40 defined and 0 unassigned tetrahedral stereocentres. The exact wedge-and-dash depiction is shown above.

Defined stereocentres402D structure
Unassigned stereocentres02D structure
Assignment statusFully assignedExact published identity
Tetrahedral upper bound2^40Before 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 2412952-81-7 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 2412952-81-7 was not found in the reviewed exact-CAS mapping. Generic and analogue entries were not evaluated.

05Names and relationships

Associated parent compound

Sugammadex

View API and impurity family

Other names

  • Mono Disulfide Sugammadex Impurity
  • Mono-disulfide-Sugammadex
  • Sugammadex sodium Org199074-1
  • Sugammadex Impurity Org199074-1

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