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(4S,6S)-6-[2-[2-(4-Fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1H-pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxane-4-acetic acid 1,1-dimethylethyl ester
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Name

(4S,6S)-6-[2-[2-(4-Fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1H-pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxane-4-acetic acid 1,1-dimethylethyl ester

 EINECS N/A
CAS No. 472967-95-6 Density 1.15 g/cm3
PSA 78.79000 LogP 9.44200
Solubility N/A Melting Point 52-55°C
Formula C40H47FN2O5 Boiling Point 678.035 °C at 760 mmHg
Molecular Weight 654.822 Flash Point 363.863 °C
Transport Information N/A Appearance Pale yellow solid
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 472967-95-6 ((4S,6S)-6-[2-[2-(4-Fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1H-pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxane-4-acetic Acid 1,1-Dimethylethyl Ester) Hazard Symbols N/A
Synonyms

(3S,5S)-Atorvastatin acetonide tert-butyl ester;tert-Butyl [(4S,6S)-6-{2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]ethyl}-2,2-dimethyl-1,3-dioxan-4-yl]acetate;

Article Data 2

(4S,6S)-6-[2-[2-(4-Fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1H-pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxane-4-acetic acid 1,1-dimethylethyl ester Specification

The (4S,6S)-6-[2-[2-(4-Fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1H-pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxane-4-acetic acid 1,1-dimethylethyl ester with CAS registry number of 472967-95-6 is also known as (3S,5S)-Atorvastatin acetonide tert-butyl ester. The systematic name is tert-Butyl [(4S,6S)-6-{2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]ethyl}-2,2-dimethyl-1,3-dioxan-4-yl]acetate. It belongs to product categories of Chiral Reagents; Heterocycles; Intermediates. In addition, the formula is C40H47FN2O5 and the molecular weight is 654.81. This chemical is a pale yellow solid and used as an intermediate for the preparation of (3S,5S)-atorvastatin.

Physical properties about (4S,6S)-6-[2-[2-(4-Fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1H-pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxane-4-acetic acid 1,1-dimethylethyl ester are: (1)ACD/LogP: 7.39; (2)# of Rule of 5 Violations: 2 ; (3)#H bond acceptors: 7; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 12; (6)Polar Surface Area: 78.79Å2; (7)Index of Refraction: 1.569; (8)Molar Refractivity: 186.677 cm3; (9)Molar Volume: 569.569 cm3; (10)Polarizability: 74.005×10-24cm3; (11)Surface Tension: 39.163 dyne/cm; (12)Density: 1.15 g/cm3; (13)Flash Point: 363.863 °C; (14)Enthalpy of Vaporization: 99.525 kJ/mol; (15)Boiling Point: 678.035 °C at 760 mmHg.

You can still convert the following datas into molecular structure: 
1. SMILES: Fc1ccc(cc1)c4c(c2ccccc2)c(C(=O)Nc3ccccc3)c(n4CC[C@@H]5OC(O[C@H](CC(=O)OC(C)(C)C)C5)(C)C)C(C)C
2. InChI: InChI=1/C40H47FN2O5/c1-26(2)36-35(38(45)42-30-16-12-9-13-17-30)34(27-14-10-8-11-15-27)37(28-18-20-29(41)21-19-28)43(36)23-22-31-24-32(47-40(6,7)46-31)25-33(44)48-39(3,4)5/h8-21,26,31-32H,22-25H2,1-7H3,(H,42,45)/t31-,32-/m0/s1
3. InChIKey: NPPZOMYSGNZDKY-ACHIHNKUBE
4. Std. InChI: InChI=1S/C40H47FN2O5/c1-26(2)36-35(38(45)42-30-16-12-9-13-17-30)34(27-14-10-8-11-15-27)37(28-18-20-29(41)21-19-28)43(36)23-22-31-24-32(47-40(6,7)46-31)25-33(44)48-39(3,4)5/h8-21,26,31-32H,22-25H2,1-7H3,(H,42,45)/t31-,32-/m0/s1
5. Std. InChIKey: NPPZOMYSGNZDKY-ACHIHNKUSA-N

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