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6alpha-Hydroxydehydropachymic acid

CAT: 1410-M32356-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:1410-M32356-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
The roots of Wolfiporia cocos (Schw.) Ryv.
CAS Number
176390-67-3
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
542.8
Molecular Formula
C33H50O6
Notes
Research use only, not for human use.
Receptor
——

Chemical Information

6alpha-Hydroxydehydropachymic acid
CAS Number176390-67-3
PubChem CID10650166
IUPAC Name(2R)-2-[(3S,5R,6S,10S,13R,14R,16R,17R)-3-acetyloxy-6,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid
Molecular FormulaC33H50O6
Molecular Weight542.7
XLogP5.8
Topological Polar Surface Area104
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Heavy Atom Count39
Formal Charge0
Complexity1100
SMILES
CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3C2=C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)OC(=O)C)C)O)C)C)O)C(=O)O
InChI
InChI=1S/C33H50O6/c1-18(2)19(3)10-11-21(29(37)38)27-25(36)17-33(9)23-16-24(35)28-30(5,6)26(39-20(4)34)13-14-31(28,7)22(23)12-15-32(27,33)8/h12,16,18,21,24-28,35-36H,3,10-11,13-15,17H2,1-2,4-9H3,(H,37,38)/t21-,24+,25-,26+,27+,28+,31-,32-,33+/m1/s1
InChIKey
GTBRWZWDDPYVGX-DXAPGFLGSA-N
Chemical Structure
2D Structure
2D structure of 6alpha-Hydroxydehydropachymic acid
CAS: 176390-67-3
CID: 10650166
Formula: C33H50O6
MW: 542.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight542.7
XLogP35.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Exact Mass542.36073931
Monoisotopic Mass542.36073931
Topological Polar Surface Area104 Ų
Heavy Atom Count39
Formal Charge0
Complexity1100
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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