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10-Methoxygambogenic acid

CAT: 0013-GTR19236982-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19236982-01Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
10-Methoxygambogenic acid is highly cytotoxic to HL-60, SMMC-7721 and BGC-83 cells.
CAS Number
2095102-72-8
Purity
>98% (HPLC)
Solubility
DMSO, Pyridine, Methanol, Ethanol, etc.
Molecular Formula
C39H50O9
Molecular Weight
662.8
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.

Chemical Information

10-Methoxygambogenic acid
CAS Number2095102-72-8
PubChem CID168432632
IUPAC Name(Z)-4-[(2S,13S)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-12-methoxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8-trien-15-yl]-2-methylbut-2-enoic acid
Molecular FormulaC39H50O9
Molecular Weight662.8
XLogP7.5
Topological Polar Surface Area140
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count11
Heavy Atom Count48
Formal Charge0
Complexity1430
SMILES
CC(=CCC/C(=C/CC1=C(C(=C2C(=C1O)C(=O)C3C([C@@H]4CC5[C@@]3(O2)C(C4=O)(OC5(C)C)C/C=C(/C)\C(=O)O)OC)CC=C(C)C)O)/C)C
InChI
InChI=1S/C39H50O9/c1-20(2)11-10-12-22(5)14-16-24-30(40)25(15-13-21(3)4)33-28(31(24)41)32(42)29-34(46-9)26-19-27-37(7,8)48-38(35(26)43,39(27,29)47-33)18-17-23(6)36(44)45/h11,13-14,17,26-27,29,34,40-41H,10,12,15-16,18-19H2,1-9H3,(H,44,45)/b22-14+,23-17-/t26-,27?,29?,34?,38?,39-/m0/s1
InChIKey
JWONYMWYNKYLCN-KLVAYNOZSA-N
Chemical Structure
2D Structure
2D structure of 10-Methoxygambogenic acid
CAS: 2095102-72-8
CID: 168432632
Formula: C39H50O9
MW: 662.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight662.8
XLogP37.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count11
Exact Mass662.34548317
Monoisotopic Mass662.34548317
Topological Polar Surface Area140 Ų
Heavy Atom Count48
Formal Charge0
Complexity1430
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count4
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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