Chemical Properties of 5Beta-androstan-16beta-ylacetic acid lactone, 3beta,17beta-dihydroxy- (CAS 96191-75-2)

5Beta-androstan-16beta-ylacetic acid lactone, 3beta,17beta-dihydroxy-

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InChI
InChI=1S/C21H32O3/c1-20-7-5-14(22)11-13(20)3-4-15-16(20)6-8-21(2)17(15)9-12-10-18(23)24-19(12)21/h12-17,19,22H,3-11H2,1-2H3/t12-,13-,14+,15-,16+,17+,19+,20+,21+/m0/s1
InChI Key
TWLWASBVSWBNCK-WVUNLQOWSA-N
Formula
C21H32O3
SMILES
CC12CCC3C(CCC4CC(O)CCC43C)C1CC1CC(=O)OC12
Molecular Weight1
332.48
CAS
96191-75-2
Sources

Physical Properties

Property Value Unit Source
Δf -18.16 kJ/mol Joback Calculated Property
Δfgas -616.38 kJ/mol Joback Calculated Property
Δfus 33.59 kJ/mol Joback Calculated Property
Δvap 84.66 kJ/mol Joback Calculated Property
logPoct/wat 3.93 Crippen Calculated Property
Pc 1760.97 kPa Joback Calculated Property
Tboil 903.68 K Joback Calculated Property
Tc 1141.33 K Joback Calculated Property
Tfus 584.98 K Joback Calculated Property
Vc 1.00 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 1022.23 J/mol×K 903.68 Joback Calculated Property

Molecular Descriptors

Joback and Reid Groups
-O- (ring) 1
>C=O (ring) 1
-OH (alcohol) 1
>C< (ring) 2
-CH3 2
>CH- (ring) 7
-CH2- (ring) 9

Similar Compounds

3Beta-acetoxy-17beta-hydroxy-5alpha-androstan-16beta-ylacetic acid lactone. 5Alpha-androstan-16beta-ylacetic acid lactone, 3beta,17beta-dihydroxy-. 3-Oxa-a-nor-5alpha-androstan-2-one, 17-hydroxy-, acetate. Acetic acid, (17beta-hydroxy-3-oxo-5beta-androstan-16-beta-yl)-, lactone. 5Alpha-androstone-3beta, 17beta-diol,16-ylacetic acid, 3,17-diacetate. Cholan-24-oic acid, 3,12-bis(acetyloxy)-, methyl ester, (3«alpha»,5«beta»,12«alpha»)-. Isobornyl caprate. Isobornyl laureate. Bornyl hexanoate. 24-Norcholan-23-oic acid, 3,12-bis(acetyloxy)-, methyl ester, (3«alpha»,5«beta»,12«alpha»)-. Pentanoic acid, 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester, endo-. Homocholic acid, acetate-methyl ester. 3-Oxa-a-nor-5alpha-androstan-17-ol, acetate. Bornyl isovalerate. Butanoic acid, 3-methyl-, 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester, exo-.

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