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Dihydro FF-MAS-d6

CAT: 0804-HY-146770S-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-146770S-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Dihydro FF-MAS-d6 is deuterium labeled Dihydro FF-MAS.
CAS Number
2315262-47-4
UNSPSC
12352211
Target
Isotope-Labeled Compounds
Type
Isotope-Labeled Compounds
Related Pathways
Others
Field of Research
Others
Solubility
10 mM in DMSO
Smiles
C[C@@]12C3=C(CC[C@@]1([H])C(C([2H])([2H])[2H])([C@H](CC2)O)C([2H])([2H])[2H])C4=CC[C@@]([C@H](C)CCCC(C)C)([H])[C@]4(CC3)C
Molecular Formula
C29H42D6O
Molecular Weight
418.73
References & Citations
[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019;53 (2) :211-223.
Shipping Conditions
Room temperature
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

Dihydro FF-MAS-d6
CAS Number2315262-47-4
PubChem CID164516887
IUPAC Name(3S,5R,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,4-bis(trideuteriomethyl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol
Molecular FormulaC29H48O
Molecular Weight418.7
XLogP8.2
Topological Polar Surface Area20.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count5
Heavy Atom Count30
Formal Charge0
Complexity725
SMILES
[2H]C([2H])([2H])C1([C@@H]2CCC3=C([C@]2(CC[C@@H]1O)C)CC[C@]4(C3=CC[C@@H]4[C@H](C)CCCC(C)C)C)C([2H])([2H])[2H]
InChI
InChI=1S/C29H48O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h13,19-20,22,25-26,30H,8-12,14-18H2,1-7H3/t20-,22-,25+,26+,28-,29-/m1/s1/i4D3,5D3
InChIKey
OGQJUYXFIOFTMA-NNUIBIGGSA-N
Chemical Structure
2D Structure
2D structure of Dihydro FF-MAS-d6
CAS: 2315262-47-4
CID: 164516887
Formula: C29H48O
MW: 418.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight418.7
XLogP38.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count5
Exact Mass418.408176626
Monoisotopic Mass418.408176626
Topological Polar Surface Area20.2 Ų
Heavy Atom Count30
Formal Charge0
Complexity725
Isotope Atom Count6
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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