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7004-98-0

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Basic Information
CAS No.: 7004-98-0
Name: EPIMESTROL
Molecular Structure:
Molecular Structure of 7004-98-0 (EPIMESTROL)
Formula: C19H26O3
Molecular Weight: 302.414
Synonyms: Estra-1,3,5(10)-triene-16a,17a-diol, 3-methoxy- (6CI,7CI,8CI);16a,17a-Dihydroxy-3-methoxyestra-1,3,5(10)-triene;3-Methoxy)estra-1,3,5(10)-triene-16a,17a-diol;3-Methoxy-17-epiestriol;Epimestrol;NSC 55975;Org 817;Stimovul;
EINECS: 230-278-0
Density: 1.185 g/cm3
Boiling Point: 450.8 °C at 760 mmHg
Flash Point: 226.4 °C
PSA: 49.69000
LogP: 2.88300
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Specification

This chemical is called (16α,17α)-3-Methoxyestra-1,3,5(10)-triene-16,17-diol, and it's also named as  Epimestrol. With the molecular formula of C19H26O3, its molecular weight is 302.41. The CAS registry number of this chemical is 7004-98-0. Additionally, its classification codes are Anterior pituitary activator; Estrogens; Hormones, Hormone Substitutes, and Hormone Antagonists. It's a synthetic steroid with estrogenic activity. 

Other characteristics of the (16α,17α)-3-Methoxyestra-1,3,5(10)-triene-16,17-diol can be summarised as followings: (1)ACD/LogP: 3.60; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 27.69 Å2; (7)Index of Refraction: 1.588; (8)Molar Refractivity: 85.89 cm3; (9)Molar Volume: 255.1 cm3; (10)Polarizability: 34.05×10-24cm3; (11)Surface Tension: 45.7 dyne/cm; (12)Density: 1.185 g/cm3; (13)Flash Point: 226.4 °C; (14)Enthalpy of Vaporization: 74.79 kJ/mol; (15)Boiling Point: 450.8 °C at 760 mmHg; (16)Vapour Pressure: 6.48E-09 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
1.SMILES: O(c1cc3c(cc1)[C@H]2CC[C@@]4([C@H](O)[C@H](O)C[C@H]4[C@@H]2CC3)C)C
2.InChI: InChI=1/C19H26O3/c1-19-8-7-14-13-6-4-12(22-2)9-11(13)3-5-15(14)16(19)10-17(20)18(19)21/h4,6,9,14-18,20-21H,3,5,7-8,10H2,1-2H3/t14-,15-,16+,17-,18-,19+/m1/s1
3.InChIKey: UHQGCIIQUZBJAE-RRQVMCLOBM