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| CAS No.: | 79243-67-7 |
|---|---|
| Name: | 17beta-hydroxy-1alpha-methyl-17alpha-propyl-5alpha-androstan-3-one |
| Article Data: | 1 |
| Molecular Structure: | |
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| Formula: | C23H38O2 |
| Molecular Weight: | 346.554 |
| Synonyms: | 17a-Propylmesterolone;17b-Hydroxy-1a-methyl-17a-propyl-5a-androstan-3-one;Propylmesterolone;17beta-Hydroxy-1alpha-methyl-17-propyl-5alpha-androstan-3-one; |
| EINECS: | 279-119-7 |
| Density: | 1.019 g/cm3 |
| Boiling Point: | 450.542 °C at 760 mmHg |
| Flash Point: | 191.929 °C |
| PSA: | 37.30000 |
| LogP: | 5.37540 |
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Specification
The Rosterolone, with the CAS registry number 79243-67-7, is also known as 17beta-Hydroxy-1alpha-methyl-17-propyl-5alpha-androstan-3-one. Its EINECS number is 279-119-7. This chemical's molecular formula is C23H38O2 and molecular weight is 346.55. What's more, its systematic name is (1S,5S,8R,9S,10S,13S,14S,17S)-17-Hydroxy-1,10,13-trimethyl-17-propylhexadecahydro-3H-cyclopenta[a]phenanthren-3-one. This chemical is under investigation as a topical anti-androgen for treatment of acne & seborrhea.
Physical properties of Rosterolone are: (1)ACD/LogP: 5.867; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.87; (4)ACD/LogD (pH 7.4): 5.87; (5)ACD/BCF (pH 5.5): 16952.55; (6)ACD/BCF (pH 7.4): 16952.55; (7)ACD/KOC (pH 5.5): 37057.31; (8)ACD/KOC (pH 7.4): 37057.31; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 37.3 Å2; (13)Index of Refraction: 1.512; (14)Molar Refractivity: 102.068 cm3; (15)Molar Volume: 340.121 cm3; (16)Polarizability: 40.463×10-24cm3; (17)Surface Tension: 36.20 dyne/cm; (18)Density: 1.019 g/cm3; (19)Flash Point: 191.929 °C; (20)Enthalpy of Vaporization: 81.85 kJ/mol; (21)Boiling Point: 450.542 °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=C2C[C@@H]1CC[C@@H]3[C@@H]([C@@]1(C)[C@@H](C)C2)CC[C@]4([C@H]3CC[C@@]4(O)CCC)C
(2)Std. InChI: InChI=1S/C23H38O2/c1-5-10-23(25)12-9-19-18-7-6-16-14-17(24)13-15(2)22(16,4)20(18)8-11-21(19,23)3/h15-16,18-20,25H,5-14H2,1-4H3/t15-,16-,18-,19-,20-,21-,22-,23-/m0/s1
(3)Std. InChIKey: IMFNBOMNWHWKQD-MXENSADDSA-N