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565-99-1

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Basic Information
CAS No.: 565-99-1
Name: Renanolone
Article Data: 16
Molecular Structure:
Molecular Structure of 565-99-1 (Renanolone)
Formula: C21H32O3
Molecular Weight: 332.483
Synonyms: 3alpha-Hydroxy-11,20-pregnadien;3alpha-Hydroxy-5beta-pregnane-11,10-dione;5-beta-Pregnane-11,20-dione, 3-alpha-hydroxy-;(3α,5β,17β)-17-Acetyl-3,10-dihydroxyestran-11-one;11-Ketopregnanolone;11-Oxopregnanolone;
Density: 1.212 g/cm3
Boiling Point: 504 °C at 760 mmHg
Flash Point: 272.7 °C
PSA: 54.37000
LogP: 3.77420
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Specification

The Pregnane-11,20-dione,3-hydroxy-, (3a,5b)-, with the CAS registry number 565-99-1, is also known as (3α,5β,17β)-17-Acetyl-3,10-dihydroxyestran-11-one. This chemical's molecular formula is C21H32O3 and molecular weight is 332.48. What's more, its IUPAC name is (3R,5R,8S,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one. Its classification codes are: Drug / Therapeutic Agent, Steroid narcotic.

Physical properties of Pregnane-11,20-dione,3-hydroxy-, (3a,5b)- are: (1)ACD/LogP: 1.32; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.32; (4)ACD/LogD (pH 7.4): 1.32; (5)ACD/BCF (pH 5.5): 5.95; (6)ACD/BCF (pH 7.4): 5.95; (7)ACD/KOC (pH 5.5): 124.69; (8)ACD/KOC (pH 7.4): 124.69; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 74.6 Å2; (13)Index of Refraction: 1.562; (14)Molar Refractivity: 89.58 cm3; (15)Molar Volume: 275.8 cm3; (16)Polarizability: 35.51×10-24cm3; (17)Surface Tension: 51.2 dyne/cm; (18)Density: 1.212 g/cm3; (19)Flash Point: 272.7 °C; (20)Enthalpy of Vaporization: 89.05 kJ/mol; (21)Boiling Point: 504 °C at 760 mmHg; (22)Vapour Pressure: 2.87E-12 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(O)[C@H]3C(=O)C[C@]12C
(2)Std. InChI: InChI=1S/C20H30O4/c1-11(21)15-5-6-16-14-4-3-12-9-13(22)7-8-20(12,24)18(14)17(23)10-19(15,16)2/h12-16,18,22,24H,3-10H2,1-2H3/t12-,13-,14+,15-,16+,18-,19-,20-/m1/s1
(3)Std. InChIKey: ICICFVFEPDWWAQ-MNYWXNLXSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LDLo intravenous 160mg/kg (160mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD		 Journal of Medicinal Chemistry. Vol. 11, Pg. 117, 1968.
rat LD50 intravenous 68mg/kg (68mg/kg)   Journal of Medicinal Chemistry. Vol. 11, Pg. 117, 1968.