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968-93-4

Basic Information
CAS No.: 968-93-4
Name: Testolactone
Article Data: 10
Molecular Structure:
Molecular Structure of 968-93-4 (Testolactone)
Formula: C19H24O3
Molecular Weight: 300.398
Synonyms: 13,17-Secoandrosta-1,4-dien-17-oicacid, 13-hydroxy-3-oxo-, d-lactone (6CI,8CI);D-Homo-17a-oxaandrosta-1,4-diene-3,17-dione;Testololactone, 1-dehydro- (7CI);1,2-Dehydrotestololactone;1,2-Didehydrotestololactone;1-Dehydrotestololactone;17a-Oxa-D-homo-1,4-androstadiene-3,17-dione;2H-Phenanthro[2,1-b]pyran-2,8(4bH)-dione,3,4,4a,5,6,10a,10b,11,12,12a-decahydro-10a,12a-dimethyl-, [4aS-(4aa,4bb,10ab,10ba,12ab)]-;Testolacton;D1-Dehydrotestololactone;D1-Testololactone;
EINECS: 213-534-6
Density: 1.17 g/cm3
Melting Point: 218-219oC
Boiling Point: 482 °C at 760 mmHg
Flash Point: 213.4 °C
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Specification

 The CAS registry number of Testolactone is 968-93-4. The IUPAC name is  (4aS,4bR,10aR,10bS,12aS)-10a,12a-dimethyl-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]chromene-2,8-dione. Its EINECS registry number is 213-534-6. In addition, the molecular formula is C19H24O3 and the molecular weight is 300.39. It is an antineoplastic agent that is a derivative of progesterone. And it can be used for treating various types of breast cancer in women who have been through menopause or whose ovaries no longer function.

Physical properties about Testolactone are: (1)ACD/LogP: 2.52; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.52; (4)ACD/LogD (pH 7.4): 2.52; (5)ACD/BCF (pH 5.5): 48.57; (6)ACD/BCF (pH 7.4): 48.57; (7)ACD/KOC (pH 5.5): 560.66; (8)ACD/KOC (pH 7.4): 560.66; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 43.37 Å2; (13)Index of Refraction: 1.566; (14)Molar Refractivity: 83.36 cm3; (15)Molar Volume: 255.3 cm3; (16)Polarizability: 33.04 ×10-24cm3; (17)Surface Tension: 45.1 dyne/cm; (18)Density: 1.17 g/cm3; (19)Flash Point: 213.4 °C; (20)Enthalpy of Vaporization: 74.68 kJ/mol; (21)Boiling Point: 482 °C at 760 mmHg; (22)Vapour Pressure: 1.89E-09 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C\1\C=C/[C@]4(/C(=C/1)CC[C@@H]2[C@@H]4CC[C@@]3(OC(=O)CC[C@@H]23)C)C
(2)InChI: InChI=1/C19H24O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15+,16+,18+,19+/m1/s1
(3)InChIKey: BPEWUONYVDABNZ-DZBHQSCQBA