Pregna-1,4-diene-3,11,20-trione,21-amino-17-hydroxy-, hydrochloride (9CI) (744254-12-4)

With the CAS registry number 744254-12-4, 21-Amino-17-hydroxypregna-1,4-diene-3,11,20-trione hydrochloride is also named as Pregna-1,4-diene-3,11,20-trione,21-amino-17-hydroxy-, hydrochloride (9CI). The product's molecular formula is C₂₁H₂₈ClNO₄ and its molecular weight is 393.9. 

The other characteristics of 21-Amino-17-hydroxypregna-1,4-diene-3,11,20-trione hydrochloride can be summarized as: (1)ACD/LogP: 1.28; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 7.4): 1.1; (4)H bond acceptors: 5; (5)H bond donors: 3; (6)Freely Rotating Bonds: 4; (7)Nominal mass: 393; (8)Average mass: 393.9043; (9)Monoisotopic mass: 393.170686; (10)Polar Surface Area: 97.46 Å²; (11)Flash Point: 305.1 °C; (12)Enthalpy of Vaporization: 99.74 kJ/mol; (13)Boiling Point: 580.8 °C at 760 mmHg; (14)Vapour Pressure: 6.56E-16 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:CC12CC(=O)C3C(C1CCC2(C(=O)CN)O)CCC4=CC(=O)C=CC34C.Cl
(2)InChI:InChI=1/C21H27NO4.ClH/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19;/h5,7,9,14-15,18,26H,3-4,6,8,10-11,22H2,1-2H3;1H/t14-,15-,18+,19-,20-,21-;/m0./s1
(3)InChIKey:STNDTRJCWVMRIQ-HNGAPHHWBB
(4)Std. InChI:InChI=1S/C21H27NO4.ClH/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19;/h5,7,9,14-15,18,26H,3-4,6,8,10-11,22H2,1-2H3;1H/t14-,15-,18+,19-,20-,21-;/m0./s1
(5)Std. InChIKey:STNDTRJCWVMRIQ-HNGAPHHWSA-N