CAS No.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 Suppliers

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Molecular Structure:
CAS No.:	472967-95-6
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
Article Data:	2

Formula:	C₄₀H₄₇FN₂O₅
Molecular Weight:	654.822
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;
Density:	1.15 g/cm³
Melting Point:	52-55°C
Boiling Point:	678.035 °C at 760 mmHg
Flash Point:	363.863 °C
Appearance:	Pale yellow solid
PSA:	78.79000
LogP:	9.44200

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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