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161115-59-9

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Basic Information
CAS No.: 161115-59-9
Name: Desisobutyryl Ciclesonide
Article Data: 12
Molecular Structure:
Molecular Structure of 161115-59-9 (Desisobutyryl Ciclesonide)
Formula: C28H38O6
Molecular Weight: 470.606
Synonyms: (11β,16α)-16,17-[[(R)-Cyclohexylmethylene]bis(oxy)]-11,21-dihydroxypregna-1,4-diene-3,20-dione;CIC-AP;
Density: 1.284g/cm3
Melting Point: 129-132°C
Boiling Point: 640.778 °C at 760 mmHg
Flash Point: 211.522 °C
PSA: 93.06000
LogP: 3.49700
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Specification

The Desisobutyryl Ciclesonide, with CAS registry number 161115-59-9, has the synonyms of (11β,16α)-16,17-[[(R)-Cyclohexylmethylene]bis(oxy)]-11,21-dihydroxypregna-1,4-diene-3,20-dione. And the chemical formula of this chemical is C28H38O6.

Physical properties of Desisobutyryl Ciclesonide: (1)ACD/LogP: 4.16; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.157; (4)ACD/LogD (pH 7.4): 4.157; (5)ACD/BCF (pH 5.5): 849.755; (6)ACD/BCF (pH 7.4): 849.752; (7)ACD/KOC (pH 5.5): 4349; (8)ACD/KOC (pH 7.4): 4348.983; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 93.06 Å2; (13)Index of Refraction: 1.602; (14)Molar Refractivity: 125.695 cm3; (15)Molar Volume: 366.582 cm3; (16)Polarizability: 49.829×10-24cm3; (17)Surface Tension: 56.709 dyne/cm; (18)Density: 1.284 g/cm3; (19)Flash Point: 211.522 °C; (20)Enthalpy of Vaporization: 108.373 kJ/mol; (21)Boiling Point: 640.778 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: C[C@]12C[C@@H](C3[C@H](C1C[C@@H]4[C@]2(OC(O4)C5CCCCC5)C(=O)CO)CCC6=CC(=O)C=C[C@]36C)O
(2)InChI: InChI=1/C28H38O6/c1-26-11-10-18(30)12-17(26)8-9-19-20-13-23-28(22(32)15-29,27(20,2)14-21(31)24(19)26)34-25(33-23)16-6-4-3-5-7-16/h10-12,16,19-21,23-25,29,31H,3-9,13-15H2,1-2H3/t19-,20?,21-,23+,24?,25?,26-,27-,28+/m0/s1
(3)InChIKey: OXPLANUPKBHPMS-VOCXVSEOBX
(4)Std. InChI: InChI=1S/C28H38O6/c1-26-11-10-18(30)12-17(26)8-9-19-20-13-23-28(22(32)15-29,27(20,2)14-21(31)24(19)26)34-25(33-23)16-6-4-3-5-7-16/h10-12,16,19-21,23-25,29,31H,3-9,13-15H2,1-2H3/t19-,20?,21-,23+,24?,25?,26-,27-,28+/m0/s1
(5)Std. InChIKey: OXPLANUPKBHPMS-VOCXVSEOSA-N