Norgestimate

The Norgestimate, with the CAS registry number 35189-28-7, is also known as 13-Ethyl-17-ethynyl-3-hydroxyimino-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl acetate. It belongs to the product categories of Hormone; Intermediates & Fine Chemicals; Pharmaceuticals; Steroids. This chemical's molecular formula is C₂₃H₃₁NO₃ and molecular weight is 369.50. What's more, its IUPAC name is (13-ethyl-17-ethynyl-3-hydroxyimino- 1,2,6,7,8,9,10,11,12,14,15,16- dodecahydrocyclopenta[a] phenanthren-17-yl) acetate. Its classification codes are: (1)Contraceptive Agents; (2)Contraceptive Agents, Female; (3)Contraceptives, Oral; (4)Contraceptives, oral, synthetic; (5)Hormone; (6)Progestin; (7)Reproductive Control Agents; (8)Reproductive Effect. It is a form of progesterone, which is a female hormone important for the regulation of ovulation and menstruation. Norgestimate and ethinylestradiol are used as an oral contraceptive, indicated for the prevention of pregnancy in women.

Physical properties of Norgestimate are: (1)ACD/LogP: 5.13; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.13; (4)ACD/LogD (pH 7.4): 5.13; (5)ACD/BCF (pH 5.5): 4666.58; (6)ACD/BCF (pH 7.4): 4666.51; (7)ACD/KOC (pH 5.5): 14718.46; (8)ACD/KOC (pH 7.4): 14718.24; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 58.89 Å²; (13)Index of Refraction: 1.611; (14)Molar Refractivity: 105.007 cm³; (15)Molar Volume: 302.537 cm³; (16)Polarizability: 41.628×10^-24cm³; (17)Surface Tension: 44.34 dyne/cm; (18)Density: 1.221 g/cm³; (19)Flash Point: 254.919 °C; (20)Enthalpy of Vaporization: 88.218 kJ/mol; (21)Boiling Point: 497.896 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O[C@@]2(C#C)CC[C@H]1[C@H]4[C@H](CC[C@@]12CC)[C@@H]3/C(=C\C(=N\O)CC3)CC4)C
(2)Std. InChI: InChI=1S/C23H31NO3/c1-4-22-12-10-19-18-9-7-17(24-26)14-16(18)6-8-20(19)21(22)11-13-23(22,5-2)27-15(3)25/h2,14,18-21,26H,4,6-13H2,1,3H3/b24-17+/t18-,19+,20+,21-,22-,23-/m0/s1
(3)Std. InChIKey: KIQQMECNKUGGKA-NMYWJIRASA-N