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20 (S) -Protopanaxadiol

CAT: 1407-AB1116Size: 20 mgDry Ice: NoHazardous: No
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CAT#:1407-AB1116Size:20 mg
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CAS Number
30636-90-9
Purity
98% (HPLC)
Molecular Formula
C30H52O3
Molecular Weight
460.743

Chemical Information

(20S)-Protopanaxadiol

(20S)-protopanaxadiol is a diastereomer of protopanaxadiol in which the 20-hydroxy substituent has been introduced at the pro-S position.

CAS Number30636-90-9
PubChem CID11213350
IUPAC Name(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
Molecular FormulaC30H52O3
Molecular Weight460.7
XLogP7.2
Topological Polar Surface Area60.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Heavy Atom Count33
Formal Charge0
Complexity783
SMILES
CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)O)C)O)C
InChI
InChI=1S/C30H52O3/c1-19(2)10-9-14-30(8,33)20-11-16-29(7)25(20)21(31)18-23-27(5)15-13-24(32)26(3,4)22(27)12-17-28(23,29)6/h10,20-25,31-33H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24-,25-,27-,28+,29+,30-/m0/s1
InChIKey
PYXFVCFISTUSOO-HKUCOEKDSA-N
Chemical Structure
2D Structure
2D structure of (20S)-Protopanaxadiol
CAS: 30636-90-9
CID: 11213350
Formula: C30H52O3
MW: 460.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight460.7
XLogP37.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass460.39164552
Monoisotopic Mass460.39164552
Topological Polar Surface Area60.7 Ų
Heavy Atom Count33
Formal Charge0
Complexity783
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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