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4'-Acetyl simvastatin

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Name

4'-Acetyl simvastatin

EINECS N/A
CAS No. 145576-25-6 Density 1.11 g/cm3
PSA 78.90000 LogP 5.15640
Solubility N/A Melting Point N/A
Formula C27H40O6 Boiling Point 575.2 °C at 760 mmHg
Molecular Weight 460.611 Flash Point 243.2 °C
Transport Information N/A Appearance N/A
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 145576-25-6 (ACETYLSIMVASTATIN) Hazard Symbols IrritantXi
Synonyms

Butanoic acid, 2,2-dimethyl-, (1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-(acetyloxy)tetrahydro-6-oxo-2H-pyran-2-yl]ethyl]-1,2,3,7,8,8a-hexahydro-3,7-dimethyl-1-naphthalenyl ester;Simvastatin acetate ester;Acetylsimvastatin;Butanoicacid, 2,2-dimethyl-,8-[2-[4-(acetyloxy)tetrahydro-6-oxo-2H-pyran-2-yl]ethyl]-1,2,3,7,8,8a-hexahydro-3,7-dimethyl-1-naphthalenylester, [1S-[1a,3a,7b,8b(2S*,4S*),8ab]]-;(1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-(Acetyloxy)-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2,2-dimethylbutanoate;

Article Data 1

4'-Acetyl simvastatin Specification

The 4'-Acetyl simvastatin, with the CAS registry number 145576-25-6, is also known as Butanoic acid, 2,2-dimethyl-, (1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-(acetyloxy)tetrahydro-6-oxo-2H-pyran-2-yl]ethyl]-1,2,3,7,8,8a-hexahydro-3,7-dimethyl-1-naphthalenyl ester. This chemical's molecular formula is C27H40O6 and molecular weight is 460.60. What's more, its systematic name is (1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-(acetyloxy)-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2,2-dimethylbutanoate. 

Physical properties of 4'-Acetyl simvastatin are: (1)ACD/LogP: 5.31; (2)# of Rule of 5 Violations: 1; (3)#H bond acceptors: 6; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 9; (6)Polar Surface Area: 78.9 Å2; (7)Index of Refraction: 1.519; (8)Molar Refractivity: 125.95 cm3; (9)Molar Volume: 414.3 cm3; (10)Polarizability: 49.93×10-24cm3; (11)Surface Tension: 41.7 dyne/cm; (12)Density: 1.11 g/cm3; (13)Flash Point: 243.2 °C; (14)Enthalpy of Vaporization: 86.16 kJ/mol; (15)Boiling Point: 575.2 °C at 760 mmHg; (16)Vapour Pressure: 3.1E-13 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O[C@@H]1[C@H]3C(=C/[C@H](C)C1)\C=C/[C@@H]([C@@H]3CC[C@H]2OC(=O)C[C@H](OC(=O)C)C2)C)C(C)(C)CC
(2)InChI: InChI=1S/C27H40O6/c1-7-27(5,6)26(30)33-23-13-16(2)12-19-9-8-17(3)22(25(19)23)11-10-20-14-21(31-18(4)28)15-24(29)32-20/h8-9,12,16-17,20-23,25H,7,10-11,13-15H2,1-6H3/t16-,17-,20+,21+,22-,23-,25-/m0/s1
(3)InChIKey: OHVWRJDVJRNCPE-BIKFJBPRSA-N

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