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69224-79-9

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Basic Information
CAS No.: 69224-79-9
Name: 9-chloro-11beta,17,21-trihydroxy-16beta-methylpregna-1,4-diene-3,20-dione 21-propionate
Molecular Structure:
Molecular Structure of 69224-79-9 (9-chloro-11beta,17,21-trihydroxy-16beta-methylpregna-1,4-diene-3,20-dione 21-propionate)
Formula: C25H33ClO6
Molecular Weight: 464.986
Synonyms: (11β,16β)-9-Chloro-11,17-dihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-yl propanoate;9-Chloro-11β,17,21-trihydroxy-16β-methylpregna-1,4-diene-3,20-dione 21-propionate;[2-[(8S,10S,11S,13S,14S,16S,17R)-9-Chloro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate;
EINECS: 273-917-9
Density: 1.304 g/cm3
Melting Point: 139-141°C
Boiling Point: 618.176 °C at 760 mmHg
Flash Point: 327.661 °C
PSA: 100.90000
LogP: 3.12590
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Specification

The Pregna-1,4-diene-3,20-dione,9-chloro-11,17-dihydroxy-16-methyl-21-(1-oxopropoxy)-, (11b,16b)- with CAS registry number of 69224-79-9 is also known as (11β,16β)-9-Chloro-11,17-dihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-yl propanoate. The IUPAC name is [2-[(8S,10S,11S,13S,14S,16S,17R)-9-Chloro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate. Its EINECS registry number is 273-917-9. In addition, the formula is C25H33ClO6 and the molecular weight is 464.98.

Physical properties about Pregna-1,4-diene-3,20-dione,9-chloro-11,17-dihydroxy-16-methyl-21-(1-oxopropoxy)-, (11b,16b)- are: (1)ACD/LogP: 3.57; (2)ACD/LogD (pH 5.5): 4; (3)ACD/LogD (pH 7.4): 4; (4)ACD/BCF (pH 5.5): 353; (5)ACD/BCF (pH 7.4): 353; (6)ACD/KOC (pH 5.5): 2321; (7)ACD/KOC (pH 7.4): 2321; (8)#H bond acceptors: 6; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 7; (11)Index of Refraction: 1.583; (12)Molar Refractivity: 119.167 cm3; (13)Molar Volume: 356.499 cm3; (14)Surface Tension: 55.004 dyne/cm; (15)Density: 1.304 g/cm3; (16)Flash Point: 327.661 °C; (17)Enthalpy of Vaporization: 105.09 kJ/mol; (18)Boiling Point: 618.176 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
1. Canonical SMILES: CCC(=O)OCC(=O)C1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)Cl)O)C)C)O
2. Isomeric SMILES: CCC(=O)OCC(=O)[C@]1([C@H](C[C@@H]2[C@@]1(C[C@@H](C3([C@H]2CCC4=CC(=O)C=C[C@@]43C)Cl)O)C)C)O
3. InChI: InChI=1S/C25H33ClO6/c1-5-21(30)32-13-20(29)25(31)14(2)10-18-17-7-6-15-11-16(27)8-9-22(15,3)24(17,26)19(28)12-23(18,25)4/h8-9,11,14,17-19,28,31H,5-7,10,12-13H2,1-4H3/t14-,17-,18-,19-,22-,23-,24?,25-/m0/s1
4. InChIKey: OPNPEZLXXKGRTA-OETUORLHSA-N