Halcinonide

The Halcinonidum with CAS registry number of 3093-35-4 is also known as Halcinonidum. The systematic name is (4aS,4bR,5S,6aS,6bS,9aR,10aS,10bS)-6b-(Chloroacetyl)-4b-fluoro-5-hydroxy-4a,6a,8,8-tetramethyl3,4,4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-tetradecahydro-2H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one. It belongs to product categories of Organics; Cortisone; Hormones; Steroid Hormones. Its EINECS registry number is 221-439-6. In addition, the formula is C₂₄H₃₂ClFO₅ and the molecular weight is 454.96.

Physical properties about Halcinonidum are: (1)ACD/LogP: 3.31; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 5; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 61.83 ?2; (7)Index of Refraction: 1.566; (8)Molar Refractivity: 112.8 cm³; (9)Molar Volume: 345.4 cm³; (10)Surface Tension: 49.6 dyne/cm; (11)Density: 1.31 g/cm³; (12)Flash Point: 295.1 °C; (13)Enthalpy of Vaporization: 97.41 kJ/mol; (14)Boiling Point: 564.3 °C at 760 mmHg; (15)Vapour Pressure: 4.38E-15 mmHg at 25 °C.

Preparation of Halcinonidum: it is prepared by reaction of 21-Chlor-9,11b-epoxy-16a,17-isopropylidendioxy-4-pregnen-3,20-dion. The reaction needs reagent HF and solvent pyridine at the temperature of -15 °C for 1 hour. The yield is about 70%.

When you are using this chemical, please be cautious about it. As a chemical, it has possible risk of harm to the unborn child. During using it, wear suitable protective clothing.

You can still convert the following datas into molecular structure:
1. Canonical SMILES: CC1(OC2CC3C4CCC5=CC(=O)CCC5(C4(C(CC3(C2(O1)C(=O)CCl)C)O)F)C)C
2. Isomeric SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@]2([C@H](C[C@]4([C@H]3C[C@@H]5[C@]4(OC(O5)(C)C)C(=O)CCl)C)O)F
3. InChI: InChI=1S/C24H32ClFO5/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,26)17(28)11-22(16,4)24(19,31-20)18(29)12-25/h9,15-17,19,28H,5-8,10-12H2,1-4H3/t15-,16-,17-,19+,21-,22-,23-,24+/m0/s1
4. InChIKey: MUQNGPZZQDCDFT-JNQJZLCISA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	150mg/kg (150mg/kg)		Pharmacological and Biochemical Properties of Drug Substances. Vol. 1, Pg. 215, 1977.
mouse	LD50	oral	> 10gm/kg (10000mg/kg)		Drugs in Japan Vol. 6, Pg. APP-15, 1982.
mouse	LD50	subcutaneous	409mg/kg (409mg/kg)		Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 13, Pg. 349, 1982.
rat	LD50	intraperitoneal	39800ug/kg (39.8mg/kg)		Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 13, Pg. 349, 1982.
rat	LD50	oral	> 5gm/kg (5000mg/kg)		Drugs in Japan Vol. 5, Pg. APP-15, 1982.
rat	LD50	subcutaneous	95500ug/kg (95.5mg/kg)		Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 13, Pg. 349, 1982.