Chemical identity

3,5-Bis(tert-butyldimethylsilyl) Simvastatin Hydroxy Acid 7-Azabenzotriazole Ester

CAS 1217685-81-8 · C42H70N4O6Si2

01Identity

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

Lazychem IDLC-02709
PubChem CID71314052
Name3,5-Bis(tert-butyldimethylsilyl) Simvastatin Hydroxy Acid 7-Azabenzotriazole Ester
CAS RN1217685-81-8
Molecular formulaC42H70N4O6Si2
Molecular weight783.20 g/mol
IUPAC nametriazolo[4,5-b]pyridin-3-yl (3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]heptanoate
InChIKeyJENQVTPDGXSWAX-ZLQOSCAHSA-N

02Structure identifiers

2D structurePubChem CID 71314052
2D structure: 3,5-Bis(tert-butyldimethylsilyl) Simvastatin Hydroxy Acid 7-Azabenzotriazole Ester, CAS 1217685-81-8
Structure of 3,5-Bis(tert-butyldimethylsilyl) Simvastatin Hydroxy Acid 7-Azabenzotriazole Ester (CAS 1217685-81-8). LazyChem record. Source identity: PubChem CID 71314052. Confirm the identifiers before analytical use.Download structure image

Structure facts for this exact identity.

Molecular formulaC42H70N4O6Si2
InChIKeyJENQVTPDGXSWAX-ZLQOSCAHSA-N
Ring count4
Defined stereocentres7
Unassigned stereocentres0
SMILESCCC(C)(C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)ON3C4=C(C=CC=N4)N=N3)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C
InChIInChI=1S/C42H70N4O6Si2/c1-16-42(10,11)39(48)49-35-25-28(2)24-30-20-19-29(3)33(37(30)35)22-21-31(51-53(12,13)40(4,5)6)26-32(52-54(14,15)41(7,8)9)27-36(47)50-46-38-34(44-45-46)18-17-23-43-38/h17-20,23-24,28-29,31-33,35,37H,16,21-22,25-27H2,1-15H3/t28-,29-,31+,32+,33-,35-,37-/m0/s1

03Stereochemistry

The published structure contains 7 defined and 0 unassigned tetrahedral stereocentres. The exact wedge-and-dash depiction is shown above.

Defined stereocentres72D structure
Unassigned stereocentres02D structure
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 128Before 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 1217685-81-8 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 1217685-81-8 was not found in the reviewed exact-CAS mapping. Generic and analogue entries were not evaluated.

05Names and relationships

Associated parent compound

Simvastatin

View API and impurity family

Other names

No synonyms are listed.

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