3D Mol Similar

Lovastatin DiMer

: Iupac Name：[(4R)-2-[2-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl] (3R,5R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate; CAS No.: 149756-62-7; Molecular Weight：404.53964; Modify Date.: 2024-03-14 03:09; Introduction: An impurity in Lovastatin (L472225) bulk drug. Lovastatin DiMerSupplier View more+

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1. Names and Identifiers

: 1.1 Name; Lovastatin DiMer; 1.2 Synonyms; (2R,4R)-2-[2-[(1S,2S,6R,8S,8aR)-2,6-Dimethyl-8-[[(2S)-2-methylbutanoyl]oxy]-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxotetrahydro-2H-pyran-4-yl (3R,5R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-[[(2S (4R)-2-{2-[(1R,2R,8aS)-2,6-Dimethyl-8-{[(2R)-2-methylbutanoyl]oxy}-1,2,6,7,8,8a-hexahydro-1-naphthalenyl]ethyl}-6-oxotetrahydro-2H-pyran-4-yl 7-[(1S,2S,8aR)-2,6-dimethyl-8-{[(2R)-2-methylbutanoyl]oxy} -1,2,6,7,8,8a-hexahydro-1-naphthalenyl]-3,5-dihydroxyheptanoate (4R)-2-{2-[(1S,2S,6R,8S,8aR)-2,6-Dimethyl-8-{[(2S)-2-methylbutanoyl]oxy}-1,2,6,7,8,8a-hexahydro-1-naphthalenyl]ethyl}-6-oxotetrahydro-2H-pyran-4-yl (3R,5R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-{[(2S)-2 -methylbutanoyl]oxy}-1,2,6,7,8,8a-hexahydro-1-naphthalenyl]-3,5-dihydroxyheptanoate [(4R)-2-[2-[(1S,2S,6R,8S,8Ar)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl] (3R,5R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate [1S-[1a[2S*,4S*[b-S*,?S*[1R*,2R*,6S*,8R*(R*)]]],2a,6b,8?(R*)]]-1,2,6,7,8,8a-Hexahydro-β,δ-dihydroxy-2,6-dimethyl-8-(2-methyl-1-oxobutoxy)- 1-Naphthaleneheptanoic acid, 1,2,6,7,8,8a-hexahydro-β,δ-dihydroxy-2,6-dimethyl-8-(2-methyl-1-oxobutoxy)-, 2-[[1,2,6,7,8,8a-hexahydro-2,6-dimethyl-8-(2-methyl-1-oxobutoxy)-1-naphthalenyl]ethyl]tetrahydro-6-oxo-2H-pyran-4-yl ester, [1S-[1α[2S*,4S*[βS*,δS*[1R*,2R*,6S*,8R*(R*)]]],2α,6β,8β(R*)]]- 1-Naphthaleneheptanoic acid, 1,2,6,7,8,8a-hexahydro-β,δ-dihydroxy-2,6-dimethyl-8-[(2R)-2-methyl-1-oxobutoxy]-, (4R)-2-[2-[(1R,2R,8aS)-1,2,6,7,8,8a-hexahydro-2,6-dimethyl-8-[(2R)-2-methyl-1-oxob 1-Naphthaleneheptanoic acid, 1,2,6,7,8,8a-hexahydro-β,δ-dihydroxy-2,6-dimethyl-8-[(2S)-2-methyl-1-oxobutoxy]-, (4R)-2-[2-[(1S,2S,6R,8S,8aR)-1,2,6,7,8,8a-hexahydro-2,6-dimethyl-8-[(2S)-2-methyl- 1-oxobutoxy]-1-naphthalenyl]ethyl]tetrahydro-6-oxo-2H-pyran-4-yl ester, (βR,δR,1S,2S,6R,8S,8aR)- 2-(2-(2,6-dimethyl-8-((2-methylbutanoyl)oxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl)-6-oxotetrahydro-2H-pyran-4-yl 7-(2,6-dimethyl-8-((2-methylbutanoyl)oxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)-3,5-dihydroxyheptanoate L 665624 Lovastatin EP IMpurity D Lovastatin Impurity 4(Lovastatin EP Impurity D) PUBCHEM_71749741 utoxy]-1-naphthalenyl]ethyl]tetrahydro-6-oxo-2H-pyran-4-yl ester, (1S,2S,8aR)-; View all

1.3 CAS No.: 149756-62-7

1.4 CID: 71749741

1.5 Molecular Formula: C48H72O10 (isomer)

1.6 Inchi: InChI=1S/C48H72O10/c1-9-29(5)47(53)57-41-21-27(3)19-33-13-11-31(7)39(45(33)41)17-15-35(49)23-36(50)24-43(51)56-38-25-37(55-44(52)26-38)16-18-40-32(8)12-14-34-20-28(4)22-42(46(34)40)58-48(54)30(6)10-2/h11-14,19-20,27-32,35-42,45-46,49-50H,9-10,15-18,21-26H2,1-8H3/t27-,28-,29-,30-,31-,32-,35+,36+,37?,38+,39-,40-,41-,42-,45-,46-/m0/s1

1.7 InChIkey: GZGUDHDMNATZDU-CRMSOXFQSA-N

1.8 Canonical Smiles: CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)OC(=O)CC(CC(CCC4C(C=CC5=CC(CC(C45)OC(=O)C(C)CC)C)C)O)O)C

1.9 Isomers Smiles: CC[C@H](C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CCC3C[C@H](CC(=O)O3)OC(=O)C[C@@H](C[C@@H](CC[C@H]4[C@H](C=CC5=C[C@@H](C[C@@H]([C@H]45)OC(=O)[C@@H](C)CC)C)C)O)O)C

2. Properties

2.1 Density: 1.15±0.1 g/cm3(Predicted)

2.1 Boiling point: 873.6±65.0 °C(Predicted)

2.1 Refractive index: 1.549 (Predicted)

2.1 Flash Point: 246.8±27.8 °C (Predicted)

2.1 Precise Quality: 808.51300

2.1 PSA: 145.66000

2.1 logP: 8.39100

2.1 pKa: 14.01±0.20(Predicted)

3. Use and Manufacturing

3.1 Usage: An impurity in Lovastatin (L472225) bulk drug. Lovastatin DiMerSupplier

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

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5. Computational chemical data

Molecular Weight: 404.53964g/mol
Molecular Formula: C₄₈H₇₂O₁₀
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 808.51254849
Monoisotopic Mass: 808.51254849
Complexity: 1560
Rotatable Bond Count: 20
Hydrogen Bond Donor Count: 2
Hydrogen Bond Acceptor Count: 10
Topological Polar Surface Area: 146
Heavy Atom Count: 58
Defined Atom Stereocenter Count: 15
Undefined Atom Stereocenter Count: 1
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcfB8PAAAAAAAAAAAAAAAAAAAAAAAAAAkQIECAAAAAACAAAAAGgAACAAADRSggAICCAAABgCIAiDSCAAAAAAgAAAICAEAAAgIEBYAAQACQAAF4AAIgAOI7PzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==