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80-75-1

Basic Information
CAS No.: 80-75-1
Name: Pregn-4-ene-3,20-dione,11-hydroxy-, (11α)-
Article Data: 56
Cas Database
Molecular Structure:
Molecular Structure of 80-75-1 (Pregn-4-ene-3,20-dione,11-hydroxy-, (11α)-)
Formula: C21H30O3
Molecular Weight: 330.467
Synonyms: Pregn-4-ene-3,20-dione,11α-hydroxy- (8CI);Progesterone, 11α-hydroxy- (5CI);11α-Hydroxypregn-4-ene-3,20-dione;11α-Hydroxyprogesterone;4-Pregnene-11α-ol-3,20-dione;DG 322B;NSC3350;Pregn-4-en-11α-ol-3,20-dione;U 0384;
EINECS: 201-306-9
Density: 1.15 g/cm3
Melting Point: 165-166 °C
Boiling Point: 487.4 °C at 760 mmHg
Flash Point: 262.7 °C
Solubility: 116.4mg/L(37 oC)
Appearance: white to light beige crystalline powder
Hazard Symbols: N/A
Risk Codes: N/A
Safety: 24/25
Transport Information: N/A
PSA: 54.37000
LogP: 3.69430
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    Molecular Formula: C21H30O3 Formula Weight: 330.46

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Specification

The Pregn-4-ene-3,20-dione,11-hydroxy-, (11α)-, with the CAS registry number 80-75-1, is also known as (11α)-11-Hydroxypregn-4-ene-3,20-dione. It belongs to the product categories of Steroids; Biochemistry; Hydroxyketosteroids. Its EINECS registry number is 201-306-9. This chemical's molecular formula is C21H30O3 and molecular weight is 330.46. What's more, its IUPAC name is called (8S,9S,10R,11R,13S,14S)-17-Acetyl-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[α]phenanthren-3-one. It is white to light beige crystalline powder. When you are dealing with this chemical, you should avoid contacting with skin and eyes.

Physical properties about Pregn-4-ene-3,20-dione,11-hydroxy-, (11α)- are: (1)ACD/LogP: 2.38; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.38; (4)ACD/LogD (pH 7.4): 2.38; (5)ACD/BCF (pH 5.5): 37.95; (6)ACD/BCF (pH 7.4): 37.95; (7)ACD/KOC (pH 5.5): 469.91; (8)ACD/KOC (pH 7.4): 469.91; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 43.37 Å2; (13)Index of Refraction: 1.557; (14)Molar Refractivity: 92.46 cm3; (15)Molar Volume: 286.9 cm3; (16)Surface Tension: 45.9 dyne/cm; (17)Density: 1.15 g/cm3; (18)Flash Point: 262.7 °C; (19)Enthalpy of Vaporization: 86.8 kJ/mol; (20)Boiling Point: 487.4 °C at 760 mmHg; (21)Vapour Pressure: 1.51E-11 mmHg at 25 °C; (22)Melting Point: 165-166 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C4\C=C2/[C@]([C@H]1[C@H](O)C[C@@]3([C@@H](C(=O)C)CC[C@H]3[C@@H]1CC2)C)(C)CC4
(2) InChI: InChI=1/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17-,18+,19+,20-,21+/m0/s1
(3) InChIKey: BFZHCUBIASXHPK-QJSKAATBBR