Basic information
- Name:
Estra-4,9-dien-3-one,17-[(2S)-2-hydroxy-1-oxopropyl]-17-methyl-, (17b)-
- Superlist Name:
- Trimegestone
- CAS No.:
74513-62-5
- Molecular Structure:
![Molecular Structure of 74513-62-5 (Estra-4,9-dien-3-one,17-[(2S)-2-hydroxy-1-oxopropyl]-17-methyl-, (17b)-)](http://www.lookchem.com/300w/2010/0624/74513-62-5.jpg)
- Formula:
- C22H30O3
- Molecular Weight:
- 342.47
- Synonyms:
- Estra-4,9-dien-3-one,17-(2-hydroxy-1-oxopropyl)-17-methyl-, [17b(S)]-;RU 27987;Trimegestone;
- Density:
- 1.16 g/cm3
- Boiling Point:
- 522.6 °C at 760 mmHg
- Flash Point:
- 284 °C
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Specification
The Estra-4,9-dien-3-one,17-[(2S)-2-hydroxy-1-oxopropyl]-17-methyl-, (17b)-, with CAS registry number 74513-62-5, has the systematic name of (17β)-17-[(2S)-2-hydroxypropanoyl]-17-methylestra-4,9-dien-3-one. And its classification codes are Progestin and Progestogen. And the chemical formula of this chemical is C22H30O3.
Physical properties of Estra-4,9-dien-3-one,17-[(2S)-2-hydroxy-1-oxopropyl]-17-methyl-, (17b)-: (1)ACD/LogP: 3.58; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.58; (4)ACD/LogD (pH 7.4): 3.58; (5)ACD/BCF (pH 5.5): 311.7; (6)ACD/BCF (pH 7.4): 311.7; (7)ACD/KOC (pH 5.5): 2121.4; (8)ACD/KOC (pH 7.4): 2121.4; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 43.37 Å2; (13)Index of Refraction: 1.568; (14)Molar Refractivity: 96.59 cm3; (15)Molar Volume: 294.9 cm3; (16)Polarizability: 38.29×10-24cm3; (17)Surface Tension: 46.7 dyne/cm; (18)Enthalpy of Vaporization: 91.61 kJ/mol; (19)Vapour Pressure: 4.16E-13 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C4\C=C2/C(=C1/CC[C@@]3([C@@](C(=O)[C@@H](O)C)(CC[C@H]3[C@@H]1CC2)C)C)CC4
(2)InChI: InChI=1/C22H30O3/c1-13(23)20(25)22(3)11-9-19-18-6-4-14-12-15(24)5-7-16(14)17(18)8-10-21(19,22)2/h12-13,18-19,23H,4-11H2,1-3H3/t13-,18+,19-,21-,22+/m0/s1
(3)InChIKey: JUNDJWOLDSCTFK-MTZCLOFQBE
(4)Std. InChI: InChI=1S/C22H30O3/c1-13(23)20(25)22(3)11-9-19-18-6-4-14-12-15(24)5-7-16(14)17(18)8-10-21(19,22)2/h12-13,18-19,23H,4-11H2,1-3H3/t13-,18+,19-,21-,22+/m0/s1
(5)Std. InChIKey: JUNDJWOLDSCTFK-MTZCLOFQSA-N