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Locicortolone dicibate

CAT: 0931-T32839Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T32839Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
78467-68-2
Target
Others
Related Pathways
Others
Bioactivity
Locicortolone dicibate is a synthetic glucocorticoid corticosteroid which was never marketed.
Smiles
Cl[C@@]12[C@]([C@]3([C@](C)(C[C@@H]1Cl)[C@@H](C(COC(OC(C4CCCCC4)C5CCCCC5)=O)=O)[C@H](C)C3)[H])(CCC=6[C@]2(C)C=CC(=O)C6)[H]
Molecular Formula
C36H50Cl2O5
Molecular Weight
633.68
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Locicortolone Dicibate

Locicortolone dicibate is a small molecule drug. Locicortolone dicibate has a monoisotopic molecular weight of 632.3 Da.

CAS Number78467-68-2
PubChem CID3045377
IUPAC Name[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9,11-dichloro-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dicyclohexylmethyl carbonate
Molecular FormulaC36H50Cl2O5
Molecular Weight633.7
XLogP9.7
Topological Polar Surface Area69.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Heavy Atom Count43
Formal Charge0
Complexity1150
SMILES
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@H]1C(=O)COC(=O)OC(C5CCCCC5)C6CCCCC6)C)Cl)Cl)C
InChI
InChI=1S/C36H50Cl2O5/c1-22-18-28-27-15-14-25-19-26(39)16-17-35(25,3)36(27,38)30(37)20-34(28,2)31(22)29(40)21-42-33(41)43-32(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h16-17,19,22-24,27-28,30-32H,4-15,18,20-21H2,1-3H3/t22-,27+,28+,30+,31-,34+,35+,36+/m1/s1
InChIKey
YHKWQBFYBUXNDL-MCCAODLFSA-N
Chemical Structure
2D Structure
2D structure of Locicortolone Dicibate
CAS: 78467-68-2
CID: 3045377
Formula: C36H50Cl2O5
MW: 633.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight633.7
XLogP39.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Exact Mass632.3035301
Monoisotopic Mass632.3035301
Topological Polar Surface Area69.7 Ų
Heavy Atom Count43
Formal Charge0
Complexity1150
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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