Ingenol 3-Angelate

CAT: 0572-TRC-I655800-1MGSize: 1 mgDry Ice: NoHazardous: No

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CAT#:0572-TRC-I655800-1MGSize:1 mg

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CAS Number

75567-37-2

Synonyms

2-Butenoic acid, 2-methyl-, (1aR,2S,5R,5aS,6S,8aS,9R,10aR)-1a,2,5,5a,6,9,10,10a-octahydro-5,5a-dihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-11-oxo-1H-2,8a-methanocyclopenta[a]cyclopropa[e]cyclodecen-6-yl ester, (2Z)-; 2-Butenoic acid, 2-methyl-, 1a,2,5,5a,6,9,10,10a-octahydro-5,5a-dihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-11-oxo-1H-2,8a-methanocyclopenta[a]cyclopropa[e]cyclodecen-6-yl ester, [1aR-[1aα,2β,5β,5aβ,6β(Z),8aα,9α,10aα]]-; 1H-2,8a-Methanocyclopenta[a]cyclopropa[e]cyclodecene, 2-butenoic acid deriv.; 3-Angeloylingenol; 3-Ingenyl angelate; Euphorbia factor An1; Euphorbia factor H1; Ingenol 3-angelate; Ingenol 3-mebutate; Ingenol mebutate; PEP 005; Picato

Hazard Statement

Not a hazardous substance according to GHS.

Purity

>95% (HPLC)

Smiles

C\C=C(\C)/C(=O)O[C@H]1C(=C[C@@]23[C@H](C)C[C@@H]4[C@H]([C@H](C=C(CO)[C@@H](O)[C@]12O)C3=O)C4(C)C)C

Molecular Formula

C25 H34 O6

Molecular Weight

430.53

InChI

InChI=1S/C25H34O6/c1-7-12(2)22(29)31-21-13(3)10-24-14(4)8-17-18(23(17,5)6)16(20(24)28)9-15(11-26)19(27)25(21,24)30/h7,9-10,14,16-19,21,26-27,30H,8,11H2,1-6H3/b12-7-/t14-,16+,17-,18+,19-,21+,24+,25+/m1/s1

Shipping Conditions

Room Temperature

Storage Conditions

+4°C

Chemical Information

Ingenol Mebutate

Ingenol mebutate is a tetracyclic diterpenoid ester obtained by formal condensation of the carboxy group of (2Z)-2-methylbut-2-enoic (angelic) acid with the 3-hydroxy group of ingenol. Used for the topical treatment of actinic keratosis. It has a role as an antineoplastic agent. It is a carboxylic ester, a cyclic terpene ketone and a tetracyclic diterpenoid. It is functionally related to an angelic acid and an ingenol.

CAS Number	75567-37-2
PubChem CID	6918670
IUPAC Name	[(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (Z)-2-methylbut-2-enoate
Molecular Formula	C25H34O6
Molecular Weight	430.5
XLogP	2
Topological Polar Surface Area	104
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Heavy Atom Count	31
Formal Charge	0
Complexity	926

SMILES

C/C=C(/C)\C(=O)O[C@H]1C(=C[C@@]23[C@@]1([C@@H](C(=C[C@H](C2=O)[C@H]4[C@H](C4(C)C)C[C@H]3C)CO)O)O)C

InChI

InChIKey

VDJHFHXMUKFKET-WDUFCVPESA-N

Chemical Structure

2D Structure

CAS: 75567-37-2

CID: 6918670

Formula: C25H34O6

MW: 430.5

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	430.5
XLogP3	2
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	430.23553880
Monoisotopic Mass	430.23553880
Topological Polar Surface Area	104 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	926
Isotope Atom Count	0
Defined Atom Stereocenter Count	8
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Related Products

Catalog	Name
TRC-I655795-50MG	Ingenol
TRC-I655795-10MG	Ingenol
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TRC-T789890-500MG	3,3,3-Trifluoroalanine
TRC-T789890-1G	3,3,3-Trifluoroalanine
TRC-T789890-100MG	3,3,3-Trifluoroalanine
TRC-T872905-100MG	Tributyl 3,3',3''-Nitrilotripropionate
TRC-B440230-500MG	Ethyl 3,3,3-Trifluoropropanoate
P796392	Propionitrile-3,3,3-d3

Alternative Products

Catalog	Name
164496	Ingenol 3-Angelate
GL8088-1mg	Ingenol-3-angelate
I7652-67	Ingenol 3-Angelate (PEP0005, 3-Ingenyl Angelate, Ingenyl 3-Angelate, 3-Angeloyl Ingenol, 3-Angelyl Ingenol)
TBI1244-1MG	Ingenol-3-angelate, PKC activator
MBS6079345-01	Ingenol-3-angelate (PEP005, I3A)
HY-N0870-01	Ingenol-5,20-acetonide-3-O-angelate
452382	Ingenol 5,20-Acetonide-3-O-angelate

Ingenol 3-Angelate

Chemical Information

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