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Molecule
Ingenol Mebutate
CAS: 75567-37-2 · C25H34O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 75567-37-2
- Molecular Formula
- C25H34O6
- Molecular Mass
- 430.54 g/mol
Identifiers
CAS Registry Number
75567-37-2
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 Key
VDJHFHXMUKFKET-UXMMOKKRSA-N
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
Names and Synonyms
- Ingenol Mebutate Common Name
- 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)- Synonym
- 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]]- Synonym
- 1H-2,8a-Methanocyclopenta[a]cyclopropa[e]cyclodecene, 2-butenoic acid deriv. Synonym
- 3-Angeloylingenol Synonym
- Euphorbia factor An1 Synonym
- Euphorbia factor H1 Synonym
- 3-Ingenyl angelate Synonym
- Ingenol 3-angelate Synonym
- PEP 005 Synonym
- Ingenol mebutate Synonym
- Picato Synonym
- Ingenol 3-mebutate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 430.54 g/mol | CAS Common Chemistry |
| 430.54100000000017 g/mol | RDKit | |
| 430.541 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 |
| 104.06 Ų | RDKit | |
| LogP | 2.3323 | RDKit |
| Molar Refractivity | 114.66540000000006 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.68 | RDKit |
| Exact Mass | 430.23553880799994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 430.54 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C25H34O6.
