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Molecule
Phorbol
CAS: 17673-25-5 · C20H28O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 17673-25-5
- Molecular Formula
- C20H28O6
- Molecular Mass
- 364.44 g/mol
Identifiers
CAS Registry Number
17673-25-5
SMILES
CC1=C[C@H]2[C@@]3(O)[C@H](C)[C@@H](O)[C@]4(O)[C@H]([C@@H]3C=C(CO)C[C@]2(O)C1=O)C4(C)C
InChI Key
QGVLYPPODPLXMB-UBTYZVCOSA-N
InChI
InChI=1S/C20H28O6/c1-9-5-13-18(24,15(9)22)7-11(8-21)6-12-14-17(3,4)20(14,26)16(23)10(2)19(12,13)25/h5-6,10,12-14,16,21,23-26H,7-8H2,1-4H3/t10-,12+,13-,14-,16-,18-,19-,20-/m1/s1
Names and Synonyms
- Phorbol Synonym
- 5H-Cyclopropa[3,4]benz[1,2-e]azulen-5-one, 1,1a,1b,4,4a,7a,7b,8,9,9a-decahydro-4a,7b,9,9a-tetrahydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-, (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)- Synonym
- 5H-Cyclopropa[3,4]benz[1,2-e]azulen-5-one, 1,1aα,1bβ,4,4a,7aα,7b,8,9,9a-decahydro-4aβ,7bα,9β,9aα-tetrahydroxy-3-(hydroxymethyl)-1,1,6,8α-tetramethyl-, (+)- Synonym
- Phorbol Synonym
- 5H-Cyclopropa[3,4]benz[1,2-e]azulen-5-one, 1,1a,1b,4,4a,7a,7b,8,9,9a-decahydro-4a,7b,9,9a-tetrahydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-, [1aR-(1aα,1bβ,4aβ,7aα,7bα,8α,9β,9aα)]- Synonym
- (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-1,1a,1b,4,4a,7a,7b,8,9,9a-Decahydro-4a,7b,9,9a-tetrahydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5H-cyclopropa[3,4]benz[1,2-e]azulen-5-one Synonym
- 4β-Phorbol Synonym
- NSC 154778 Synonym
- (+)-Phorbol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 364.44 g/mol | CAS Common Chemistry |
| 364.43800000000016 g/mol | RDKit | |
| 364.438 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Phorbol | CAS Common Chemistry |
| Canonical SMILES | O=C1C(=CC2C1(O)CC(=CC3C4C(O)(C(O)C(C)C32O)C4(C)C)CO)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H28O6/c1-9-5-13-18(24,15(9)22)7-11(8-21)6-12-14-17(3,4)20(14,26)16(23)10(2)19(12,13)25/h5-6,10,12-14,16,21,23-26H,7-8H2,1-4H3/t10-,12+,13-,14-,16-,18-,19-,20-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QGVLYPPODPLXMB-UBTYZVCOSA-N | CAS Common Chemistry |
| Melting Point | 250-251 °C (decomp) | CAS Common Chemistry |
| Name | Phorbol | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 118.22 Ų | RDKit |
| LogP | -0.0699000000000003 | RDKit |
| -0.0699 | RDKit | |
| Molar Refractivity | 92.82100000000001 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 364.18858861599995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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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.
External Resources
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MW = 364.44 g/mol. Edit any field — others recompute live.
