Products Categories
| CAS No.: | 7645-58-1 |
|---|---|
| Name: | 11-alpha,17-alpha,21-trihydroxy-16-alpha-methyl-5-alpha-pregnane-3,20-dione 21-acetate-11-(toluene-4-sulphonate) |
| Molecular Structure: | |
|
|
|
| Formula: | C31H42O8S |
| Molecular Weight: | 574.736 |
| Synonyms: | 5α-Pregnane-3,20-dione,11α,17,21-trihydroxy-16α-methyl-, 21-acetate 11-p-toluenesulfonate (6CI,7CI,8CI); |
| EINECS: | 231-585-2 |
| Density: | 1.29 g/cm3 |
| Melting Point: | 144-146 °C (decomp)(Solv: dichloromethane (75-09-2); ethyl ether (60-29-7)) |
| Boiling Point: | 692.9 °C at 760 mmHg |
| Flash Point: | 372.8 °C |
| PSA: | 132.42000 |
| LogP: | 5.48070 |
- 81281-59-67-Benzylideneaminotheophylline
- 82993-81-5D-threo-Ritalinic acid hydrochloride
- 852475-26-4MC1568
- 958254-66-51H-Imidazo[4,5-b]pyridine-2-carboxaldehyde, 1-methyl-, hydrochloride
- 99170-93-1N-Methyl-2-oxazolamine
- 914458-26-7[5-(2-fluorophenyl)-1-pentyl-1H-pyrrol-3-yl]-1-naphthalenyl-Methanone
- 894852-01-87-BROMO-2,2-DIMETHYL-2H-PYRIDO[3,2-B][1,4]OXAZIN-3(4H)-ONE
- 90221-55-92-bromo-5-methylbenzaldehyde
- 885590-99-82,3-DIFLUORO-4-IODOBENZALDEHYDE
- 97730-31-9(S)-4'-(2-Methylbutyl)Biphenyl-4-Carbonitrile
- Total:5 Page 1 of 1 1
What can I do for you?
Get Best Price
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