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Pleuromutilin-22-mesylate (60924-38-1)

Identification
Name:Pleuromutilin-22-mesylate
Synonyms:2-[(Methylsulfonyl)oxy]acetic acid (3aS,4R,5S,6S,8R,9R,9aR,10R)-6-ethenyldecahydro-5-hydroxy-4,6,9,10-tetramethyl-1-oxo-3a,9-propano-3aH-cyclopentacycloocten-8-yl ester;(1S,2R,3S,4S,6R,7R,8R,14R)-3-Hydroxy-2,4,7,14-tetramethyl-9-oxo-4-vinyltricyclo[5.4.3.01,8]tetradec-6-yl [(methylsulfonyl)oxy]acetate;
CAS:60924-38-1
Molecular Formula: C23H36O7S
Molecular Weight: 456.59
InChI: InChI=1/C23H36O7S/c1-7-21(4)12-17(30-18(25)13-29-31(6,27)28)22(5)14(2)8-10-23(15(3)20(21)26)11-9-16(24)19(22)23/h7,14-15,17,19-20,26H,1,8-13H2,2-6H3/t14-,15+,17-,19+,20+,21-,22+,23+/m1/s1
Molecular Structure: (C23H36O7S) 2-[(Methylsulfonyl)oxy]acetic acid (3aS,4R,5S,6S,8R,9R,9aR,10R)-6-ethenyldecahydro-5-hydroxy-4,6,9,1...
Properties
Density:1.22
Refractive index:1.537
Specification:

The CAS register number of Pleuromutilin-22-mesylate is 60924-38-1. It also can be called as 2-[(Methylsulfonyl)oxy]acetic acid (3aS,4R,5S,6S,8R,9R,9aR,10R)-6-ethenyldecahydro-5-hydroxy-4,6,9,10-tetramethyl-1-oxo-3a,9-propano-3aH-cyclopentacycloocten-8-yl ester. The molecular formula about this chemical is C23H36O7S and molecular weight is 456.59.

Physical properties about Pleuromutilin-22-mesylate are: (1)ACD/LogP: 3.23; (2)ACD/LogD (pH 5.5): 3.23; (3)ACD/LogD (pH 7.4): 3.23; (4)ACD/BCF (pH 5.5): 168.82; (5)ACD/BCF (pH 7.4): 168.82; (6)ACD/KOC (pH 5.5): 1367.73; (7)ACD/KOC (pH 7.4): 1367.73; (8)#H bond acceptors: 7; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 7; (11)Polar Surface Area: 115.35Å2; (12)Index of Refraction: 1.537; (13)Molar Refractivity: 116.16 cm3; (14)Molar Volume: 371.6 cm3; (15)Polarizability: 46.05x10-24cm3; (16)Surface Tension: 48 dyne/cm; (17)Enthalpy of Vaporization: 98.35 kJ/mol; (18)Boiling Point: 571 °C at 760 mmHg; (19)Vapour Pressure: 2.05E-15 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: C[C@@H]1CC[C@@]23CCC(=O)[C@H]2[C@@]1([C@@H](C[C@@]([C@H]([C@@H]3C)O)(C)C=C)OC(=O)COS(=O)(=O)C)C
(2)InChI: InChI=1/C23H36O7S/c1-7-21(4)12-17(30-18(25)13-29-31(6,27)28)22(5)14(2)8-10-23(15(3)20(21)26)11-9-16(24)19(22)23/h7,14-15,17,19-20,26H,1,8-13H2,2-6H3/t14-,15+,17-,19+,20+,21-,22+,23+/m1/s1
(3)InChIKey: IKVZCNHNKCXZHZ-PQZCNZKKBT
(4)Std. InChI: InChI=1S/C23H36O7S/c1-7-21(4)12-17(30-18(25)13-29-31(6,27)28)22(5)14(2)8-10-23(15(3)20(21)26)11-9-16(24)19(22)23/h7,14-15,17,19-20,26H,1,8-13H2,2-6H3/t14-,15+,17-,19+,20+,21-,22+,23+/m1/s1
(5)Std. InChIKey: IKVZCNHNKCXZHZ-PQZCNZKKSA-N

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