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Panaxatriol

CAT: 0926-FP09977-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-FP09977-01Size:50 mg
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CAS Number
32791-84-7
MDL Number
MFCD00210541
Smiles
CC1 (C) CCC[C@@] (C) (O1) [C@H]2CC[C@]3 (C) [C@@H]2[C@H] (O) C[C@@H]4[C@@]5 (C) CC[C@H] (O) C (C) (C) [C@@H]5[C@H] (O) C[C@@]34C
Molecular Formula
C30H52O4
Molecular Weight
476.73 g/mol
Controlled
No

Chemical Information

Panaxatriol

Panaxatriol is a triterpenoid saponin.

CAS Number32791-84-7
PubChem CID73599
IUPAC Name(3S,5R,6R,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol
Molecular FormulaC30H52O4
Molecular Weight476.7
XLogP5.5
Topological Polar Surface Area69.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Heavy Atom Count34
Formal Charge0
Complexity823
SMILES
C[C@@]1(CCCC(O1)(C)C)[C@H]2CC[C@@]3([C@@H]2[C@@H](C[C@H]4[C@]3(C[C@H]([C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O)C)O)C
InChI
InChI=1S/C30H52O4/c1-25(2)12-9-13-30(8,34-25)18-10-15-28(6)23(18)19(31)16-21-27(5)14-11-22(33)26(3,4)24(27)20(32)17-29(21,28)7/h18-24,31-33H,9-17H2,1-8H3/t18-,19+,20+,21+,22-,23-,24-,27+,28+,29+,30+/m0/s1
InChIKey
QFJUYMMIBFBOJY-UXZRXANASA-N
Chemical Structure
2D Structure
2D structure of Panaxatriol
CAS: 32791-84-7
CID: 73599
Formula: C30H52O4
MW: 476.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight476.7
XLogP35.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass476.38656014
Monoisotopic Mass476.38656014
Topological Polar Surface Area69.9 Ų
Heavy Atom Count34
Formal Charge0
Complexity823
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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