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Ingenol

CAT: 0127-BUP08868-04Size: 50 mgDry Ice: NoHazardous: No
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CAS Number
30220-46-3
Synonyms
(-) -Ingenol
Purity
=95%
Smiles
C[C@@H]1C[C@@H]2[C@H]([C@@H]3C=C(CO)[C@@H](O)[C@]4(O)[C@@H](O)C(C)=C[C@@]14C3=O)C2(C)C

Chemical Information

Ingenol

Ingenol is a tetracyclic diterpenoid that is 1a,2,5,5a,6,9,10,10a-octahydro-1H-2,8a-methanocyclopenta[a]cyclopropa[e][10]annulen-11-one substituted at positions 5, 5a and 6 by hydroxy groups, positions 1, 1, 7 and 9 by methyl groups, position 4 by a hydroxymethyl group and position 1 by an oxo group (the 1aR,2S,5R,5aR,6S,8aS,9R,10aR diastereomer). It is a cyclic terpene ketone and a tetracyclic diterpenoid.

CAS Number30220-46-3
PubChem CID442042
IUPAC Name(1S,4S,5R,6R,9S,10R,12R,14R)-4,5,6-trihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one
Molecular FormulaC20H28O5
Molecular Weight348.4
XLogP0.2
Topological Polar Surface Area98
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Heavy Atom Count25
Formal Charge0
Complexity707
SMILES
C[C@@H]1C[C@@H]2[C@@H](C2(C)C)[C@@H]3C=C([C@H]([C@]4([C@@]1(C3=O)C=C([C@@H]4O)C)O)O)CO
InChI
InChI=1S/C20H28O5/c1-9-7-19-10(2)5-13-14(18(13,3)4)12(17(19)24)6-11(8-21)16(23)20(19,25)15(9)22/h6-7,10,12-16,21-23,25H,5,8H2,1-4H3/t10-,12+,13-,14+,15+,16-,19+,20-/m1/s1
InChIKey
VEBVPUXQAPLADL-POYOOMFHSA-N
Chemical Structure
2D Structure
2D structure of Ingenol
CAS: 30220-46-3
CID: 442042
Formula: C20H28O5
MW: 348.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight348.4
XLogP30.2
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Exact Mass348.19367399
Monoisotopic Mass348.19367399
Topological Polar Surface Area98 Ų
Heavy Atom Count25
Formal Charge0
Complexity707
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
T5S2017-01Ingenol
MBS3617531-01Ingenol mebutate
BC041-005Ingenol, >99%

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