Basic information
- Name:
Gon-4-ene-3,17-dione,13-ethyl-
- Superlist Name:
- D-Ethylgonendione
- CAS No.:
21800-83-9
- Molecular Structure:
- Formula:
- C19H26O2
- Molecular Weight:
- 286.41
- Synonyms:
- (+)-13-Ethylgon-4-ene-3,17-dione;(+)-13b-Ethylgon-4-ene-3,17-dione;13-Ethylgon-4-ene-3,17-dione;13b-Ethylgon-4-en-3,17-dione;13b-Ethylgon-4-ene-3,17-dione;18-Methyl-19-norandrost-4-ene-3,17-dione;18-Methylestr-4-ene-3,17-dione;(8R,9S,10R,13S,14S)-13-Ethyl-7,8,9,10,11,12,13,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17(2H,6H)-dione (non-preferred name);
- Density:
- 1.11 g/cm3
- Boiling Point:
- 445.2 °C at 760 mmHg
- Flash Point:
- 166 °C
- Appearance:
- Light yellow crystalline solid
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Specification
The Gon-4-ene-3,17-dione,13-ethyl-, with the CAS registry number 21800-83-9, has the systematic name of (8R,9S,10R,13S,14S)-13-ethyl-7,8,9,10,11,12,13,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17(2H,6H)-dione (non-preferred name). It is a kind of light yellow crystalline solid, and belongs to the following product categories: Pharmaceutical Intermediates; Intermediates & Fine Chemicals; Pharmaceuticals; Steroids. And the molecular formula of the chemical is C19H26O2.
The characteristics of Gon-4-ene-3,17-dione,13-ethyl- are as followings: (1)ACD/LogP: 2.95; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.95; (4)ACD/LogD (pH 7.4): 2.95; (5)ACD/BCF (pH 5.5): 102.61; (6)ACD/BCF (pH 7.4): 102.61; (7)ACD/KOC (pH 5.5): 957.7; (8)ACD/KOC (pH 7.4): 957.7; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 34.14 Å2; (13)Index of Refraction: 1.55; (14)Molar Refractivity: 81.68 cm3; (15)Molar Volume: 256 cm3; (16)Polarizability: 32.38×10-24cm3; (17)Surface Tension: 42.9 dyne/cm; (18)Density: 1.11 g/cm3; (19)Flash Point: 166 °C; (20)Enthalpy of Vaporization: 70.32 kJ/mol; (21)Boiling Point: 445.2 °C at 760 mmHg; (22)Vapour Pressure: 4.01E-08 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C4/C=C3/CC[C@@H]2[C@H](CC[C@@]1(C(=O)CC[C@H]12)CC)[C@H]3CC4
(2)InChI: InChI=1/C19H26O2/c1-2-19-10-9-15-14-6-4-13(20)11-12(14)3-5-16(15)17(19)7-8-18(19)21/h11,14-17H,2-10H2,1H3/t14-,15+,16+,17-,19-/m0/s1
(3)InChIKey: SBLHOJQRZNGHLQ-ATIFRJIPBY