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2625-60-7

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Basic Information
CAS No.: 2625-60-7
Name: 17-acetyl-10,13-dimethyl-1,2,6,7,8,9,14,15,16,17-decahydrocyclopenta[a ]phenanthren-3-one
Article Data: 10
Molecular Structure:
Molecular Structure of 2625-60-7 (17-acetyl-10,13-dimethyl-1,2,6,7,8,9,14,15,16,17-decahydrocyclopenta[a ]phenanthren-3-one)
Formula: C21H28O2
Molecular Weight: 312.452
Synonyms: 11-Dehydroprogesterone;
Density: 1.1 g/cm3
Boiling Point: 451.5 °C at 760 mmHg
Flash Point: 168.2 °C
PSA: 34.14000
LogP: 4.49950
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Specification

The Pregna-4,11-diene-3,20-dione, with the CAS registry number 2625-60-7, is also known as 11-Dehydroprogesterone. This chemical's molecular formula is C21H28O2 and molecular weight is 312.45. What's more, its IUPAC name is (8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one. Its classification code is Mutation data.

Physical properties of Pregna-4,11-diene-3,20-dione are: (1)ACD/LogP: 3.79; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 2; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 1; (6)Polar Surface Area: 34.14 Å2; (7)Index of Refraction: 1.556; (8)Molar Refractivity: 90.86 cm3; (9)Molar Volume: 282.2 cm3; (10)Polarizability: 36.02×10-24cm3; (11)Surface Tension: 42.2 dyne/cm; (12)Density: 1.1 g/cm3; (13)Flash Point: 168.2 °C; (14)Enthalpy of Vaporization: 71.05 kJ/mol; (15)Boiling Point: 451.5 °C at 760 mmHg; (16)Vapour Pressure: 2.43E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C4\C=C3/[C@]([C@H]2\C=C/[C@@]1([C@@H](C(=O)C)CC[C@H]1[C@@H]2CC3)C)(C)CC4
(2)Std. InChI: InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h9,11-12,16-19H,4-8,10H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1
(3)Std. InChIKey: XMUAORABVRJUDU-LEKSSAKUSA-N