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Ingenol Mebutate
CAS: 75567-37-2 | C25H34O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
75567-37-2
Molecular Formula:
C25H34O6
Molecular Mass:
430.54 g/mol
Names and Synonyms:
Ingenol Mebutate
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
Euphorbia factor An1
Euphorbia factor H1
3-Ingenyl angelate
Ingenol 3-angelate
PEP 005
Ingenol mebutate
Picato
Ingenol 3-mebutate
Identifiers:
SMILES:
C/C=C(/C)C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@H](C=C(CO)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 430.54 g/mol | CAS Common Chemistry |
| 430.54100000000017 g/mol | RDKit | |
| 430.23553880799994 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1C(=CC23C(=O)C(C=C(CO)C(O)C12O)C4C(CC3C)C4(C)C)C)C(=CC)C | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=VDJHFHXMUKFKET-UXMMOKKRSA-N | CAS Common Chemistry |
| Name | Ingenol mebutate | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 104.06000000000002 Ų | RDKit |
| LogP | 2.3323 | RDKit |
| Molar Refractivity | 114.66540000000006 | RDKit |
