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Molecule
Phytolaccagenin
CAS: 1802-12-6 · C31H48O7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1802-12-6
- Molecular Formula
- C31H48O7
- Molecular Mass
- 532.72 g/mol
Identifiers
CAS Registry Number
1802-12-6
SMILES
COC(=O)[C@@]1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
InChI Key
CYJWWQALTIKOAG-FLORRLIPSA-N
InChI
InChI=1S/C31H48O7/c1-26(25(37)38-6)11-13-31(24(35)36)14-12-29(4)18(19(31)15-26)7-8-22-27(2)16-20(33)23(34)28(3,17-32)21(27)9-10-30(22,29)5/h7,19-23,32-34H,8-17H2,1-6H3,(H,35,36)/t19-,20-,21+,22+,23-,26-,27-,28-,29+,30+,31-/m0/s1
Names and Synonyms
- Phytolaccagenin Synonym
- Olean-12-ene-28,29-dioic acid, 2,3,23-trihydroxy-, 29-methyl ester, (2β,3β,4α,20β)- Synonym
- Olean-12-ene-28,30-dioic acid, 2β,3β,23-trihydroxy-, 30-methyl ester Synonym
- Phytolaccagenin Synonym
- Phytolaccagenine Synonym
- Jaligonic acid 30-methyl ester Synonym
- NSC 116453 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 532.72 g/mol | CAS Common Chemistry |
| 532.7180000000003 g/mol | RDKit | |
| 532.718 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C12CCC(C(=O)OC)(C)CC2C3=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC4(C)C3(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C31H48O7/c1-26(25(37)38-6)11-13-31(24(35)36)14-12-29(4)18(19(31)15-26)7-8-22-27(2)16-20(33)23(34)28(3,17-32)21(27)9-10-30(22,29)5/h7,19-23,32-34H,8-17H2,1-6H3,(H,35,36)/t19-,20-,21+,22+,23-,26-,27-,28-,29+,30+,31-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CYJWWQALTIKOAG-FLORRLIPSA-N | CAS Common Chemistry |
| Melting Point | 317 °C @ Solvent: Methanol, Benzene | CAS Common Chemistry |
| Name | Phytolaccagenin | CAS Common Chemistry |
| Heavy Atom Count | 38 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 124.29000000000002 Ų | RDKit |
| 124.29 Ų | RDKit | |
| LogP | 4.329900000000004 | RDKit |
| 4.3299 | RDKit | |
| Molar Refractivity | 141.82519999999994 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.871 | RDKit |
| 0.87 | chempirical lib | |
| Exact Mass | 532.340003876 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
0 ppm
| 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 = 532.72 g/mol. Edit any field — others recompute live.
