CAS No.96346-61-1,ONAPRISTONE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	96346-61-1
Name:	ONAPRISTONE
Article Data:	4

Formula:	C₂₉H₃₉NO₃
Molecular Weight:	449.634
Synonyms:	Onapristone;ZK 299;ZK 98299;
Density:	1.19 g/cm³
Boiling Point:	654.8 °C at 760 mmHg
Flash Point:	349.8 °C
PSA:	60.77000
LogP:	5.15570

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Specification

The IUPAC name of Estra-4,9-dien-3-one,11-[4-(dimethylamino)phenyl]-17-hydroxy-17-(3-hydroxypropyl)-, (11b,13a,17a)- is (11R)-11-(4-dimethylaminophenyl)-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one. With the CAS registry number 96346-61-1, it is also named as Onapristone. The classification codes are Antineoplastic agents; Drug / Therapeutic Agent; Fertility Agents; Fertility agents, female; Hormone; Hormone antagonists; Hormones, Hormone Substitutes, and Hormone Antagonists; Reproductive Control Agents; Reproductive Effect. It induces vaginal bleeding and luteal regression in monkeys. And it is progesterone antagonist.

The other characteristics of Estra-4,9-dien-3-one,11-[4-(dimethylamino)phenyl]-17-hydroxy-17-(3-hydroxypropyl)-, (11b,13a,17a)- can be summarized as: (1)ACD/LogP: 4.08; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.8; (4)ACD/LogD (pH 7.4): 4.08; (5)ACD/BCF (pH 5.5): 387.83; (6)ACD/BCF (pH 7.4): 736.26; (7)ACD/KOC (pH 5.5): 2060.64; (8)ACD/KOC (pH 7.4): 3911.99; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Index of Refraction: 1.615; (13)Molar Refractivity: 131.23 cm³; (14)Molar Volume: 376 cm³; (15)Polarizability: 52.02×10^-24 cm³; (16)Surface Tension: 54.4 dyne/cm; (17)Enthalpy of Vaporization: 101.34 kJ/mol; (18)Vapour Pressure: 4.85E-18 mmHg at 25°C; (19)Rotatable Bond Count: 5; (20)Tautomer Count: 21; (21)Exact Mass: 449.292994; (22)MonoIsotopic Mass: 449.292994; (23)Topological Polar Surface Area: 60.8; (24)Heavy Atom Count: 33; (25)Complexity: 836; (26)Defined Atom StereoCenter Count: 1; (27)Undefined Atom StereoCenter Count: 4.

People can use the following data to convert to the molecule structure.
1. SMILES:O=C5\C=C4/C(=C3/[C@@H](c1ccc(N(C)C)cc1)C[C@@]2([C@@H](CC[C@]2(O)CCCO)[C@@H]3CC4)C)CC5
2. InChI:InChI=1/C29H39NO3/c1-28-18-25(19-5-8-21(9-6-19)30(2)3)27-23-12-10-22(32)17-20(23)7-11-24(27)26(28)13-15-29(28,33)14-4-16-31/h5-6,8-9,17,24-26,31,33H,4,7,10-16,18H2,1-3H3/t24-,25+,26-,28+,29+/m0/s1
3. InChIKey:IEXUMDBQLIVNHZ-YOUGDJEHBF