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297-76-7

Basic Information
CAS No.: 297-76-7
Name: 19-Norpregn-4-en-20-yne-3,17-diol,3,17-diacetate, (3b,17a)-
Molecular Structure:
Molecular Structure of 297-76-7 (19-Norpregn-4-en-20-yne-3,17-diol,3,17-diacetate, (3b,17a)-)
Formula: C24H32O4
Molecular Weight: 384.516
Synonyms: 19-Nor-17a-pregn-4-en-20-yne-3b,17-diol, diacetate (7CI,8CI);19-Norpregn-4-en-20-yne-3,17-diol, diacetate, (3b,17a)- (9CI);17-Ethynyl-19-norandrost-4-ene-3b,17b-diol diacetate;17a-Ethynyl-4-estren-3b,17-diol diacetate;17a-Ethynyl-4-estrene-3b,17b-diacetate;17a-Ethynyl-4-estrene-3b,17b-diol diacetate;3b,17b-Diacetoxy-19-nor-17a-pregn-4-en-20-yne;8080CB;Cervicundin;Continuin;Ethinodiol diacetate;Ethynodiol acetate;Femulen;Luteonorm;Luto-Metrodiol;Metrodiol;Metrodiol, diacetate;SC 11800;b-Ethynodiol diacetate;
EINECS: 206-044-9
Density: 1.14 g/cm3
Melting Point: 128 - 131oC
Boiling Point: 461.1 °C at 760 mmHg
Flash Point: 221.8 °C
Solubility: 1.4mg/L(25 oC)
Appearance: N/A
Hazard Symbols: HarmfulXn
Risk Codes: 20/21/22-40
Safety: 22-36
Transport Information: N/A
PSA: 52.60000
LogP: 4.42590
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Consensus Reports

IARC Cancer Review: Animal Limited Evidence IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 21 (1979),p. 387.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) ; Animal Sufficient Evidence IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 6 (1974),p. 173.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) .

Specification

The IUPAC name of Ethynodiol diacetate is [(3S,8R,9S,10R,13S,14S,17R)-17-acetyloxy-17-ethynyl-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetate. With the CAS registry number 297-76-7, it is also named as (3-beta,17-alpha)-19-Norpregn-4-en-20-yne-3,17-diol diacetate. The classification codes are Contraceptive Agents; Contraceptive Agents, Female; Contraceptives, Oral; Contraceptives, oral, synthetic; Drug / Therapeutic Agent; Hormone; Human Data; Mutation data; Progestin; Reproductive Control Agents; Reproductive Effect; Tumor data. When it is heated to decomposition, it emits acrid smoke and irritating fumes. Ethynodiol diacetate is a synthetic progestational hormone used alone or in combination with estrogens as an oral contraceptive. 

The other characteristics of Ethynodiol diacetate can be summarized as: (1)ACD/LogP: 5.44; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.44; (4)ACD/LogD (pH 7.4): 5.44; (5)ACD/BCF (pH 5.5): 7996.94; (6)ACD/BCF (pH 7.4): 7996.94; (7)ACD/KOC (pH 5.5): 21642.29; (8)ACD/KOC (pH 7.4): 21642.29; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.546; (13)Molar Refractivity: 106.11 cm3; (14)Molar Volume: 335.1 cm3; (15)Polarizability: 42.06×10-24 cm3; (16)Surface Tension: 45.4 dyne/cm; (17)Enthalpy of Vaporization: 72.19 kJ/mol; (18)Vapour Pressure: 1.11E-08 mmHg at 25°C; (19)Rotatable Bond Count: 5; (20)Exact Mass: 384.23006; (21)MonoIsotopic Mass: 384.23006; (22)Topological Polar Surface Area: 52.6; (23)Heavy Atom Count: 28; (24)Complexity: 758; (25)Defined Atom StereoCenter Count: 7.

When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed, so people should not breathe dust. And it has limited evidence of a carcinogenic effect. If you want to contact this product, you must wear suitable protective clothing.

People can use the following data to convert to the molecule structure.
1. SMILES:O=C(O[C@@H]4/C=C3\[C@@H]([C@H]2CC[C@]1([C@@H](CC[C@]1(C#C)OC(=O)C)[C@@H]2CC3)C)CC4)C
2. InChI:InChI=1/C24H32O4/c1-5-24(28-16(3)26)13-11-22-21-8-6-17-14-18(27-15(2)25)7-9-19(17)20(21)10-12-23(22,24)4/h1,14,18-22H,6-13H2,2-4H3/t18-,19-,20+,21+,22-,23-,24-/m0/s1