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11beta-Hydroxycedrelone

CAT: 0931-TN2591Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-TN2591Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
283174-18-5
Target
Others
Related Pathways
Others
Bioactivity
11β-Hydroxycedrelone has cytotoxic activity, it exhibits moderate inhibitory activity against HL-60 cell line with the IC50 values of 8.9 uM.
Smiles
[H][C@@]12C[C@@]([H])(c3ccoc3)[C@]3(C)C[C@H](O)[C@]4([H])[C@@]5(C)C=CC(=O)C(C)(C)C5=C(O)C(=O)[C@@]4(C)[C@@]13O2 |c:20,t:28|
Molecular Formula
C26H30O6
Molecular Weight
438.52
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

11beta-Hydroxycedrelone
CAS Number283174-18-5
PubChem CID16724459
IUPAC Name(1R,2R,4R,6S,7S,9S,10R,11R)-6-(furan-3-yl)-9,17-dihydroxy-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-12,16-diene-14,18-dione
Molecular FormulaC26H30O6
Molecular Weight438.5
XLogP2.5
Topological Polar Surface Area100
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count1
Heavy Atom Count32
Formal Charge0
Complexity1010
SMILES
C[C@@]12C[C@@H]([C@@H]3[C@]4(C=CC(=O)C(C4=C(C(=O)[C@]3([C@@]15[C@H](O5)C[C@H]2C6=COC=C6)C)O)(C)C)C)O
InChI
InChI=1S/C26H30O6/c1-22(2)16(28)6-8-23(3)19-15(27)11-24(4)14(13-7-9-31-12-13)10-17-26(24,32-17)25(19,5)21(30)18(29)20(22)23/h6-9,12,14-15,17,19,27,29H,10-11H2,1-5H3/t14-,15-,17+,19+,23+,24-,25-,26+/m0/s1
InChIKey
GXFXHNQBTKQCGX-SAUZOWKASA-N
Chemical Structure
2D Structure
2D structure of 11beta-Hydroxycedrelone
CAS: 283174-18-5
CID: 16724459
Formula: C26H30O6
MW: 438.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight438.5
XLogP32.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count1
Exact Mass438.20423867
Monoisotopic Mass438.20423867
Topological Polar Surface Area100 Ų
Heavy Atom Count32
Formal Charge0
Complexity1010
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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