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154229-18-2

Basic Information
CAS No.: 154229-18-2
Name: Androsta-5,16-dien-3-ol,17-(3-pyridinyl)-, acetate (ester), (3b)-
Molecular Structure:
Molecular Structure of 154229-18-2 (Androsta-5,16-dien-3-ol,17-(3-pyridinyl)-, acetate (ester), (3b)-)
Formula: C26H33NO2
Molecular Weight: 391.55
Synonyms: Abirateroneacetate;CB 7630;(3β)-17-(pyridin-3-yl)androsta-5,16-dien-3-yl acetate;Abiraterone acetate;
EINECS: 620-314-7
Density: 1.14 g/cm3
Melting Point: 127-130°C
Boiling Point: 506.709 °C at 760 mmHg
Flash Point: 260.249 °C
Solubility:
Appearance:
Hazard Symbols:
Risk Codes:
Safety:
Transport Information:
PSA: 39.19000
LogP: 5.96940
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154229-19-3
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    Product Name: Abiraterone acetate CAS: 154229-18-2 MF: C26H33NO2 MW: 391.55 EINECS: 620-314-7 Mol File: 154229-18-2.mol Abiraterone acetate Structure Abiraterone acetate Chemical Properties Melting point 127-130°C Boiling

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    Product Name: 17-(3-pyridyl)-5,16-androstadien-3beta-acetate Synonyms: Abiraterone Acotate;Abiraterone Acetate impurity;2-((3S,8R,9S,10R,13S,14S)-10,13-Dimethyl-17-(pyridin-3-yl)-2,3,4,7,8,9,10,11,12,13

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Specification

The Abiraterone acetate, with the cas registry number 154229-18-2, has the systematic name of (3β)-17-(pyridin-3-yl)androsta-5,16-dien-3-yl acetate. It belongs to the following product categories: Intermediates & Fine Chemicals; Pharmaceuticals; Steroids. And the molecular formula of the chemical is C26H33NO2. Abiraterone acetate is a drug used in castration-resistant prostate cancer (formerly hormone-resistant or hormone-refractory prostate cancer)

Physical properties about Abiraterone acetate are: (1)ACD/LogP: 6.553; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.34; (4)ACD/LogD (pH 7.4): 6.55; (5)ACD/BCF (pH 5.5): 34167.65 ; (6)ACD/BCF (pH 7.4): 55820.07; (7)ACD/KOC (pH 5.5): 53107.44; (8)ACD/KOC (pH 7.4): 86762.22; (9)#H bond acceptors: 3; (10)#Freely Rotating Bonds: 3; (11)Index of Refraction: 1.584; (12)Molar Refractivity: 114.773 cm3; (13)Molar Volume: 343.042 cm3; (14)Polarizability: 45.5 10-24cm3; (15)Surface Tension: 47.4580001831055 dyne/cm; (16)Density: 1.141 g/cm3; (17)Flash Point: 260.249 °C; (18)Enthalpy of Vaporization: 77.666 kJ/mol; (19)Boiling Point: 506.709 °C at 760 mmHg

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O[C@@H]2C/C1=C/C[C@@H]4[C@@H]([C@@]1(C)CC2)CC[C@@]3(C(=C/C[C@H]34)\c5cccnc5)C)C
(2)InChI: InChI=1/C26H33NO2/c1-17(28)29-20-10-12-25(2)19(15-20)6-7-21-23-9-8-22(18-5-4-14-27-16-18)26(23,3)13-11-24(21)25/h4-6,8,14,16,20-21,23-24H,7,9-13,15H2,1-3H3/t20-,21-,23-,24-,25-,26+/m0/s1
(3)InChIKey: UVIQSJCZCSLXRZ-UBUQANBQBI

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