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Molecule
(2Β,3Β,4Α)-2,3-Dihydroxy-27-Norolean-13-Ene-23,28-Dioic Acid
CAS: 1260-04-4 · C29H44O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1260-04-4
- Molecular Formula
- C29H44O6
- Molecular Mass
- 488.67 g/mol
Identifiers
CAS Registry Number
1260-04-4
SMILES
CC1(C)CC[C@]2(C(=O)O)CCC3=C(CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)[C@@](C)(C(=O)O)[C@@H]5CC[C@@]34C)[C@@H]2C1
InChI Key
VZRKWGPIZJDNHC-LUNVCWBOSA-N
InChI
InChI=1S/C29H44O6/c1-25(2)12-13-29(24(34)35)11-8-17-16(18(29)14-25)6-7-20-26(17,3)10-9-21-27(20,4)15-19(30)22(31)28(21,5)23(32)33/h18-22,30-31H,6-15H2,1-5H3,(H,32,33)(H,34,35)/t18-,19-,20-,21+,22-,26-,27+,28-,29+/m0/s1
Names and Synonyms
- (2Β,3Β,4Α)-2,3-Dihydroxy-27-Norolean-13-Ene-23,28-Dioic Acid Systematic Name
- 27-Norolean-13-ene-23,28-dioic acid, 2,3-dihydroxy-, (2β,3β,4α)- Synonym
- 27-Norolean-13-ene-23,28-dioic acid, 2β,3β-dihydroxy- Synonym
- (2β,3β,4α)-2,3-Dihydroxy-27-norolean-13-ene-23,28-dioic acid Synonym
- Polygalic acid Synonym
- Senegenic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 488.67 g/mol | CAS Common Chemistry |
| 488.66500000000025 g/mol | RDKit | |
| 488.665 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C12CCC3=C(CCC4C3(C)CCC5C(C(=O)O)(C)C(O)C(O)CC45C)C2CC(C)(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C29H44O6/c1-25(2)12-13-29(24(34)35)11-8-17-16(18(29)14-25)6-7-20-26(17,3)10-9-21-27(20,4)15-19(30)22(31)28(21,5)23(32)33/h18-22,30-31H,6-15H2,1-5H3,(H,32,33)(H,34,35)/t18-,19-,20-,21+,22-,26-,27+,28-,29+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VZRKWGPIZJDNHC-LUNVCWBOSA-N | CAS Common Chemistry |
| Melting Point | 299-301 °C | CAS Common Chemistry |
| Name | (2β,3β,4α)-2,3-Dihydroxy-27-norolean-13-ene-23,28-dioic acid | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 115.06000000000002 Ų | RDKit |
| 115.06 Ų | RDKit | |
| LogP | 5.023100000000005 | RDKit |
| 5.0231 | RDKit | |
| Molar Refractivity | 131.48620000000005 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8621 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 488.3137891279999 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 = 488.67 g/mol. Edit any field — others recompute live.
