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Estr-4-en-3-one,17-(1-oxo-3-phenylpropoxy)-, (17b)-(CAS No. 62-90-8)

Estr-4-en-3-one,17-(1-oxo-3-phenylpropoxy)-, (17b)- C27H34O3 (cas 62-90-8) Molecular Structure

62-90-8 Structure

Identification and Related Records

【Name】
Estr-4-en-3-one,17-(1-oxo-3-phenylpropoxy)-, (17b)-
【CAS Registry number】
62-90-8
【Synonyms】
17-beta-Hydroxy-estra-4-en-3-one, 17-phenylpropionate
17-beta-Phenylpropionyloxy-4-estren-3-one
3-Oxo-4-estren-17beta-yl-(3-phenylpropionat)
Anticatabolin
Durabolin-50
【EINECS(EC#)】
200-551-9
【Molecular Formula】
C27H34O3 (Products with the same molecular formula)
【Molecular Weight】
406.55706
【Inchi】
InChI=1S/C27H34O3/c1-27-16-15-22-21-11-9-20(28)17-19(21)8-10-23(22)24(27)12-13-25(27)30-26(29)14-7-18-5-3-2-4-6-18/h2-6,17,21-25H,7-16H2,1H3
【InChIKey】
UBWXUGDQUBIEIZ-UHFFFAOYSA-N
【Canonical SMILES】
CC12CCC3C(C1CCC2OC(=O)CCC4=CC=CC=C4)CCC5=CC(=O)CCC35
【MOL File】
62-90-8.mol

Chemical and Physical Properties

【Appearance】
White or milky crystalline powder
【Density】
1.14 g/cm3
【Melting Point】
93-99℃
【Boiling Point】
546.9 °C at 760 mmHg
【Refractive Index】
1.577
【Flash Point】
546.9 °C at 760 mmHg
【Water】
Almost insoluble in water, soluble in alcohol or fatty oil
【Solubilities】
Almost insoluble in water, soluble in alcohol or fatty oil
【Storage temp】
Controlled Substance, -20?C Freezer
【Computed Properties】
Molecular Weight:406.55706 [g/mol]
Molecular Formula:C27H34O3
XLogP3:5.1
H-Bond Donor:0
H-Bond Acceptor:3
Rotatable Bond Count:5
Tautomer Count:8
Exact Mass:406.250795
MonoIsotopic Mass:406.250795
Topological Polar Surface Area:43.4
Heavy Atom Count:30
Formal Charge:0
Complexity:703
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:6
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1

Safety and Handling

【Safety】
Moderately toxic by intraperitoneal routes. An experimental teratogen. Other experimental reproductive effects. When heated to decomposition it emits acrid smoke and fumes.
【Specification】

The IUPAC name of?Durabolin?is?[(8R,9S,10R,13S,14S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-phenylpropanoate. With the?CAS registry number 62-90-8, it is also named as Nandrolone phenpropionate. The classification codes are?Anabolic Agents;?Androgen;?Hormone;?Hormones, Hormone Substitutes, and Hormone Antagonists;?Reproductive Effect.?It is white or milky white crystalline powder?with special smell. Additionally,?Durabolin is?almost insoluble in water, and soluble in alcohol or fatty oil.?When heated to decomposition it emits acrid smoke and irritating vapors.

The other characteristics of this product can be summarized as:?(1)ACD/LogP: 5.97; (2)# of Rule of 5 Violations: 1; (3)#H bond acceptors: 3; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 5; (6)Index of Refraction: 1.577; (7)Molar Refractivity: 117.38 cm3; (8)Molar Volume: 354 cm3; (9)Polarizability: 46.53×10-24 cm3; (10)Surface Tension: 47.1 dyne/cm; (11)Enthalpy of Vaporization: 82.62 kJ/mol; (12)Vapour Pressure: 5.12E-12 mmHg at 25°C; (13)Rotatable Bond Count: 5; (14)Tautomer Count: 8; (15)Exact Mass: 406.250795; (16)MonoIsotopic Mass: 406.250795; (17)Topological Polar Surface Area: 43.4; (18)Heavy Atom Count: 30; (19)Complexity: 703.

Uses of?Durabolin: It is used?in dysplasia, nutritional disorders, consumption of the treatment of sexual disorders. And it also can used in cell proliferation, differentiation, apoptosis, metabolism, homeostasis, immune response, wound healing, and endocrine function. In turn, Durabolin can inhibit follicle-stimulating hormone regulate follicle inhibit the synthesis and secretion.

People can use the following data to convert to the molecule structure.
1. SMILES:O=C5\C=C3/[C@@H]([C@H]2CC[C@@]4([C@@H](OC(=O)CCc1ccccc1)CC[C@H]4[C@@H]2CC3)C)CC5
2.?InChI:InChI=1/C27H34O3/c1-27-16-15-22-21-11-9-20(28)17-19(21)8-10-23(22)24(27)12-13-25(27)30-26(29)14-7-18-5-3-2-4-6-18/h2-6,17,21-25H,7-16H2,1H3/t21-,22+,23+,24-,25-,27-/m0/s1.

The following are the toxicity data which has been tested.

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal > 1gm/kg (1000mg/kg) ? Drugs in Japan Vol. 6, Pg. 541, 1982.
rat LD50 intraperitoneal 595mg/kg (595mg/kg) ? Pharmaceutical Chemistry Journal Vol. 20, Pg. 143, 1986.

Use and Manufacturing

【Usage】
Anabolic Steroid.

Biomedical Effects and Toxicity

【Therapeutic Uses】
Anabolic Steroid.

Supplier Location

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