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WDB002

CAT: 0931-T80779-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T80779-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2225847-99-2
Bioactivity
WDB002, a natural product belonging to the FK506/rapamycin family, targets CEP250 and may be employed in COVID-19 research [1].
Smiles
O[C@]12O[C@]([C@H](C)[C@@H](O)[C@H](C)C/C=C/C\C=C\[C@@]([C@@H](CC3=CC=CC=C3)CC)(OC(=O)[C@]4(N(C(=O)C1=O)CCCC4)[H])[H])(CC[C@H]2C)[H]
Molecular Formula
C36H51NO7
Molecular Weight
609.79
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(3R,4E,7E,10R,11S,12R,13S,16R,17R,24aS)-11,17-dihydroxy-10,12,16-trimethyl-3-[(2R)-1-phenylbutan-2-yl]-6,9,10,11,12,13,14,15,16,17,22,23,24,24a-tetradecahydro-3H-13,17-epoxypyrido[2,1-c][1,4]oxazacyclohenicosine-1,18,19(21H)-trione
CAS Number2225847-99-2
PubChem CID146025966
IUPAC Name(1R,9S,12R,13E,16E,19R,20S,21R,22S,25R)-1,20-dihydroxy-19,21,25-trimethyl-12-[(2R)-1-phenylbutan-2-yl]-11,26-dioxa-4-azatricyclo[20.3.1.04,9]hexacosa-13,16-diene-2,3,10-trione
Molecular FormulaC36H51NO7
Molecular Weight609.8
XLogP6.8
Topological Polar Surface Area113
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count44
Formal Charge0
Complexity1040
SMILES
CC[C@H](CC1=CC=CC=C1)[C@@H]2/C=C/C/C=C/C[C@H]([C@@H]([C@H]([C@@H]3CC[C@H]([C@@](O3)(C(=O)C(=O)N4CCCC[C@H]4C(=O)O2)O)C)C)O)C
InChI
InChI=1S/C36H51NO7/c1-5-28(23-27-16-10-8-11-17-27)31-19-12-7-6-9-15-24(2)32(38)26(4)30-21-20-25(3)36(42,44-30)33(39)34(40)37-22-14-13-18-29(37)35(41)43-31/h6,8-12,16-17,19,24-26,28-32,38,42H,5,7,13-15,18,20-23H2,1-4H3/b9-6+,19-12+/t24-,25-,26+,28-,29+,30+,31+,32+,36-/m1/s1
InChIKey
GXUHHYCGCXNPBU-YNPSNRGGSA-N
Chemical Structure
2D Structure
2D structure of (3R,4E,7E,10R,11S,12R,13S,16R,17R,24aS)-11,17-dihydroxy-10,12,16-trimethyl-3-[(2R)-1-phenylbutan-2-yl]-6,9,10,11,12,13,14,15,16,17,22,23,24,24a-tetradecahydro-3H-13,17-epoxypyrido[2,1-c][1,4]oxazacyclohenicosine-1,18,19(21H)-trione
CAS: 2225847-99-2
CID: 146025966
Formula: C36H51NO7
MW: 609.8
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight609.8
XLogP36.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass609.36655297
Monoisotopic Mass609.36655297
Topological Polar Surface Area113 Ų
Heavy Atom Count44
Formal Charge0
Complexity1040
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
HY-133516WDB002

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