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Chemistry

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Also known as:
Molecular Formula
C25H32F2O5S
Molecular Weight
482.6  g/mol
InChI Key
DRXCUKXWTNOXTD-ZXBFXRLQSA-N

Ticabesone Propionate
1 2D Structure

Ticabesone Propionate

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
[(6S,8S,9R,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-methylsulfanylcarbonyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
2.1.2 InChI
InChI=1S/C25H32F2O5S/c1-6-20(30)32-25(21(31)33-5)13(2)9-15-16-11-18(26)17-10-14(28)7-8-22(17,3)24(16,27)19(29)12-23(15,25)4/h7-8,10,13,15-16,18-19,29H,6,9,11-12H2,1-5H3/t13-,15+,16+,18+,19+,22?,23+,24+,25+/m1/s1
2.1.3 InChI Key
DRXCUKXWTNOXTD-ZXBFXRLQSA-N
2.1.4 Canonical SMILES
CCC(=O)OC1(C(CC2C1(CC(C3(C2CC(C4=CC(=O)C=CC43C)F)F)O)C)C)C(=O)SC
2.1.5 Isomeric SMILES
CCC(=O)O[C@@]1([C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2C[C@@H](C4=CC(=O)C=CC43C)F)F)O)C)C)C(=O)SC
2.2 Create Date
2013-04-19
3 Chemical and Physical Properties
Molecular Weight 482.6 g/mol
Molecular Formula C25H32F2O5S
XLogP33.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass482.19385161 g/mol
Monoisotopic Mass482.19385161 g/mol
Topological Polar Surface Area106 A^2
Heavy Atom Count33
Formal Charge0
Complexity964
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

API SUPPLIERS

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