Chemical identity

sodium (3R)-7-[(1S,2S,6R,8S)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate

CAS not listed · C25H39NaO6

01Identity

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

Lazychem IDLC-28202
PubChem CID168315234
Namesodium (3R)-7-[(1S,2S,6R,8S)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate
CAS RNNot listed
Molecular formulaC25H39NaO6
Molecular weight458.56 g/mol
IUPAC namesodium (3R)-7-[(1S,2S,6R,8S)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate
InChIKeyRLWRROYWKHUVKF-BRASPTOISA-M

02Structure identifiers

2D structurePubChem CID 168315234
2D structure: sodium (3R)-7-[(1S,2S,6R,8S)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate
Structure of sodium (3R)-7-[(1S,2S,6R,8S)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate. LazyChem record. Source identity: PubChem CID 168315234. Confirm the identifiers before analytical use.Download structure image

Structure facts for this exact identity.

Molecular formulaC25H39NaO6
InChIKeyRLWRROYWKHUVKF-BRASPTOISA-M
Ring count2
Defined stereocentres5
Unassigned stereocentres2
SMILESCCC(C)(C)C(=O)O[C@H]1C[C@H](C=C2C1[C@H]([C@H](C=C2)C)CCC(C[C@H](CC(=O)[O-])O)O)C.[Na+]
InChIInChI=1S/C25H40O6.Na/c1-6-25(4,5)24(30)31-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-18(26)13-19(27)14-22(28)29;/h7-8,11,15-16,18-21,23,26-27H,6,9-10,12-14H2,1-5H3,(H,28,29);/q;+1/p-1/t15-,16-,18?,19+,20-,21-,23?;/m0./s1

03Stereochemistry

The published structure contains 5 defined and 2 unassigned tetrahedral stereocentres. The exact wedge-and-dash depiction is shown above.

Defined stereocentres52D structure
Unassigned stereocentres22D structure
Assignment statusPartially assignedExact published identity
Tetrahedral upper bound≤ 128Before symmetry reduction

Published same-connectivity configurations

2 records

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.

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 ENTRIESNo CAS number is available for an exact comparison. Generic and analogue entries were not evaluated.
SCOMETNOT FOUND IN REVIEWED CAS ENTRIESNo CAS number is available for an exact comparison. 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