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Molecule
Phorbol 12,13-Dibutyrate
CAS: 37558-16-0 · C28H40O8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 37558-16-0
- Molecular Formula
- C28H40O8
- Molecular Mass
- 504.62 g/mol
Identifiers
CAS Registry Number
37558-16-0
SMILES
CCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(=O)CCC
InChI Key
BQJRUJTZSGYBEZ-YVQNUNKESA-N
InChI
InChI=1S/C28H40O8/c1-7-9-20(30)35-24-16(4)27(34)18(22-25(5,6)28(22,24)36-21(31)10-8-2)12-17(14-29)13-26(33)19(27)11-15(3)23(26)32/h11-12,16,18-19,22,24,29,33-34H,7-10,13-14H2,1-6H3/t16-,18+,19-,22-,24-,26-,27-,28-/m1/s1
Names and Synonyms
- Phorbol 12,13-Dibutyrate Systematic Name
- Butanoic acid, (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-9aH-cyclopropa[3,4]benz[1,2-e]azulene-9,9a-diyl ester Synonym
- Butanoic acid, 1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-9aH-cyclopropa[3,4]benz[1,2-e]azulene-9,9a-diyl ester, [1aR-(1aα,1bβ,4aβ,7aα,7bα,8α,9β,9aα)]- Synonym
- 9aH-Cyclopropa[3,4]benz[1,2-e]azulene, butanoic acid deriv. Synonym
- Phorbol 12,13-dibutyrate Synonym
- 4β-Phorbol 12,13-dibutyrate Synonym
- 12,13-Di-O-butyrylphorbol Synonym
- PDBU Synonym
- Phorbol dibutyrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 504.62 g/mol | CAS Common Chemistry |
| 504.62000000000035 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Phorbol_12,13-dibutyrate | CAS Common Chemistry |
| Canonical SMILES | O=C(OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(=CC32)C)C4C1(OC(=O)CCC)C4(C)C)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C28H40O8/c1-7-9-20(30)35-24-16(4)27(34)18(22-25(5,6)28(22,24)36-21(31)10-8-2)12-17(14-29)13-26(33)19(27)11-15(3)23(26)32/h11-12,16,18-19,22,24,29,33-34H,7-10,13-14H2,1-6H3/t16-,18+,19-,22-,24-,26-,27-,28-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BQJRUJTZSGYBEZ-YVQNUNKESA-N | CAS Common Chemistry |
| Name | Phorbol 12,13-dibutyrate | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 130.36 Ų | RDKit |
| LogP | 2.6321000000000003 | RDKit |
| 2.6321 | RDKit | |
| Molar Refractivity | 130.38340000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 504.27231823999995 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 = 504.62 g/mol. Edit any field — others recompute live.
