Pregnane-3,20-dione,21-(acetyloxy)-17-hydroxy-16-methyl-11-[[(4-methylphenyl)sulfonyl]oxy]-, (5α,11α,16α)- (9CI) supplier

Name
11-alpha,17-alpha,21-trihydroxy-16-alpha-methyl-5-alpha-pregnane-3,20-dione 21-acetate-11-(toluene-4-sulphonate)
EINECS 231-585-2
CAS No. 7645-58-1
Density 1.29 g/cm³
Solubility
Melting Point 144-146 °C (decomp)(Solv: dichloromethane (75-09-2); ethyl ether (60-29-7))
Formula C₃₁H₄₂O₈S
Boiling Point 692.9 °C at 760 mmHg
Molecular Weight 574.736
Flash Point 372.8 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 5α-Pregnane-3,20-dione,11α,17,21-trihydroxy-16α-methyl-, 21-acetate 11-p-toluenesulfonate (6CI,7CI,8CI);
PSA 132.42000
LogP 5.48070

Pregnane-3,20-dione,21-(acetyloxy)-17-hydroxy-16-methyl-11-[[(4-methylphenyl)sulfonyl]oxy]-, (5α,11α,16α)- (9CI) Specification

The Pregnane-3,20-dione,21-(acetyloxy)-17-hydroxy-16-methyl-11-[[(4-methylphenyl)sulfonyl]oxy]-, (5α,11α,16α)- (9CI), with the CAS registry number 7645-58-1, is also known as 11-α,17-α,21-Trihydroxy-16-α-methyl-5-α-pregnane-3,20-dione 21-acetate-11-(toluene-4-sulphonate). Its EINECS registry number is 231-585-2. This chemical's molecular formula is C₃₁H₄₂O₈S and molecular weight is 574.72538. What's more, its systematic name is called [2-[17-Hydroxy-10,13,16-trimethyl-3-oxo-11-(p-tolylsulfonyloxy)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[α]phenanthren-17-yl]-2-oxo-ethyl] acetate.

Physical properties about Pregnane-3,20-dione,21-(acetyloxy)-17-hydroxy-16-methyl-11-[[(4-methylphenyl)sulfonyl]oxy]-, (5α,11α,16α)- (9CI) are: (1)ACD/LogP: 4.91; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 4.91; (4)ACD/LogD (pH 7.4): 4.91; (5)#H bond acceptors: 8; (6)#H bond donors: 1; (7)#Freely Rotating Bonds: 8; (8)Polar Surface Area: 132.42 Å²; (9)Index of Refraction: 1.581; (10)Molar Refractivity: 148.41 cm³; (11)Molar Volume: 444.9 cm³; (12)Surface Tension: 55.6 dyne/cm; (13)Density: 1.29 g/cm³; (14)Flash Point: 372.8 °C; (15)Enthalpy of Vaporization: 106.61 kJ/mol; (16)Boiling Point: 692.9 °C at 760 mmHg; (17)Vapour Pressure: 3.74E-20 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: CC(=O)OCC(=O)C5(O)C(C)CC4C2CCC1CC(=O)CCC1(C)C2C(OS(=O)(=O)c3ccc(C)cc3)CC45C
(2) InChI: InChI=1/C31H42O8S/c1-18-6-9-23(10-7-18)40(36,37)39-26-16-30(5)25(14-19(2)31(30,35)27(34)17-38-20(3)32)24-11-8-21-15-22(33)12-13-29(21,4)28(24)26/h6-7,9-10,19,21,24-26,28,35H,8,11-17H2,1-5H3
(3) InChIKey: BAOPJFFGWAXPHH-UHFFFAOYAI

Product Name

11-alpha,17-alpha,21-trihydroxy-16-alpha-methyl-5-alpha-pregnane-3,20-dione 21-acetate-11-(toluene-4-sulphonate)

Pregnane-3,20-dione,21-(acetyloxy)-17-hydroxy-16-methyl-11-[[(4-methylphenyl)sulfonyl]oxy]-, (5α,11α,16α)- (9CI) Specification

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