Ticabesone Propionate

Synopsis, Chemistry

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Also known as:

Molecular Formula

C₂₅H₃₂F₂O₅S

Molecular Weight

482.6 g/mol

InChI Key

DRXCUKXWTNOXTD-ZXBFXRLQSA-N

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 Formula	C₂₅H₃₂F₂O₅S
Molecular Weight	482.6 g/mol
XLogP3	3.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	5
Exact Mass	482.19385161 g/mol
Monoisotopic Mass	482.19385161 g/mol
Topological Polar Surface Area	106 A^2
Heavy Atom Count	33
Formal Charge	0
Complexity	964
Isotope Atom Count	0
Defined Atom Stereocenter Count	8
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1