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Quasipanaxatriol

CAT: 0804-HY-N13424Size: 1 EachDry Ice: NoHazardous: No
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Description
Quasipanaxatriol is a natural product[1].
CAS Number
171903-78-9
UNSPSC
12352211
Target
Others
Type
Natural Products
Related Pathways
Others
Field of Research
Others
Smiles
C[C@]12[C@]3([C@@]([C@@H](C[C@]1([H])[C@@]4([C@@](C(C)([C@H](CC4)O)C)([H])[C@H](C2)O)C)O)([H])[C@H](CC3)/C(C)=C\C/C=C(C)\C)C
Molecular Formula
C30H50O3
Molecular Weight
458.72
References & Citations
[1]Harvey A L. Natural products in drug discovery[J]. Drug discovery today, 2008, 13 (19-20) : 894-901.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Quasipanaxatriol
CAS Number171903-78-9
PubChem CID46887682
IUPAC Name(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol
Molecular FormulaC30H50O3
Molecular Weight458.7
XLogP7.2
Topological Polar Surface Area60.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count33
Formal Charge0
Complexity822
SMILES
CC(=CC/C=C(/C)\[C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)O)C)C
InChI
InChI=1S/C30H50O3/c1-18(2)10-9-11-19(3)20-12-15-29(7)25(20)21(31)16-23-28(6)14-13-24(33)27(4,5)26(28)22(32)17-30(23,29)8/h10-11,20-26,31-33H,9,12-17H2,1-8H3/b19-11-/t20-,21-,22+,23-,24+,25+,26+,28-,29-,30-/m1/s1
InChIKey
JKPOYAJYRYOGBN-SQORPJEFSA-N
Chemical Structure
2D Structure
2D structure of Quasipanaxatriol
CAS: 171903-78-9
CID: 46887682
Formula: C30H50O3
MW: 458.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight458.7
XLogP37.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass458.37599545
Monoisotopic Mass458.37599545
Topological Polar Surface Area60.7 Ų
Heavy Atom Count33
Formal Charge0
Complexity822
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
583117Quasipanaxatriol

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