Basic information
- Name:
Pregna-4,6-diene-21-carboxylicacid, 11,17-dihydroxy-3-oxo-, g-lactone, (11a,17a)-
- Superlist Name:
- 11-alpha-Hydroxycarvenone
- CAS No.:
192569-17-8
- Molecular Structure:
- Formula:
- C22H28O4
- Molecular Weight:
- 356.46
- Synonyms:
- (11a,17a)-11,17-Dihydroxy-3-oxo-pregna-4,6-diene-21-carboxylic acid;
- Density:
- 1.25 g/cm3
- Boiling Point:
- 584.7 °C at 760 mmHg
- Flash Point:
- 207.3 °C
- Appearance:
- yellow crystalline solid
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Specification
The 11-alpha-Hydroxycarvenone, with the CAS registry number 192569-17-8, is also known as (11α,17α)-11,17-Dihydroxy-3-oxo-pregna-4,6-diene-21-carboxylic acid. It belongs to the product categories of Intermediates & Fine Chemicals; Pharmaceuticals; Steroids. This chemical's molecular formula is C22H28O4 and molecular weight is 356.46. Its IUPAC name is called (10R,11R,13S,17R)-11-hydroxy-10,13-dimethyl-spiro[2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-tetrahydrofuran]-2',3-dione.
Physical properties of 11-alpha-Hydroxycarvenone: (1)ACD/LogP: 1.21; (2)ACD/LogD (pH 5.5): 1.21; (3)ACD/LogD (pH 7.4): 1.21; (4)ACD/BCF (pH 5.5): 4.86; (5)ACD/BCF (pH 7.4): 4.86; (6)ACD/KOC (pH 5.5): 107.91; (7)ACD/KOC (pH 7.4): 107.91; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Index of Refraction: 1.598; (12)Molar Refractivity: 96.74 cm3; (13)Molar Volume: 283.4 cm3; (14)Surface Tension: 52.6 dyne/cm; (15)Density: 1.25 g/cm3; (16)Flash Point: 207.3 °C; (17)Enthalpy of Vaporization: 100.3 kJ/mol; (18)Boiling Point: 584.7 °C at 760 mmHg; (19)Vapour Pressure: 4.14E-16 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: C[C@]12CCC(=O)C=C1C=CC3C2[C@@H](C[C@]4(C3CC[C@@]45CCC(=O)O5)C)O
(2)InChI: InChI=1/C22H28O4/c1-20-8-5-14(23)11-13(20)3-4-15-16-6-9-22(10-7-18(25)26-22)21(16,2)12-17(24)19(15)20/h3-4,11,15-17,19,24H,5-10,12H2,1-2H3/t15?,16?,17-,19?,20+,21+,22-/m1/s1
(3)InChIKey: RJTDWMKVQUPGSY-GOAYFHFKBJ
