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Euscaphic Acid
CAS: 53155-25-2 | C30H48O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
53155-25-2
Molecular Formula:
C30H48O5
Molecular Mass:
488.71 g/mol
Names and Synonyms:
Euscaphic Acid
Urs-12-en-28-oic acid, 2,3,19-trihydroxy-, (2α,3α)-
(2α,3α)-2,3,19-Trihydroxyurs-12-en-28-oic acid
Euscaphic acid
Acuminatic acid
Jacarandic acid
2α,3α,19α-Trihydroxyurs-12-en-28-oic acid
Euscapic acid
Euscophic acid
2α,3α,19-Trihydroxy-12-en-28-ursolic acid
Identifiers:
SMILES:
C[C@@H]1CC[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)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O
InChI:
InChI=1S/C30H48O5/c1-17-10-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)8-9-21-26(4)16-19(31)23(32)25(2,3)20(26)11-12-28(21,27)6/h8,17,19-23,31-32,35H,9-16H2,1-7H3,(H,33,34)/t17-,19-,20+,21-,22-,23-,26+,27-,28-,29-,30+/m1/s1
Key Properties
Melting Point
262-264 °C @ Solvent: Chloroform, Methanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 488.71 g/mol | CAS Common Chemistry |
| 488.7090000000003 g/mol | RDKit | |
| 488.3501746359999 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C12CCC(C)C(O)(C)C2C3=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC4(C)C3(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C30H48O5/c1-17-10-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)8-9-21-26(4)16-19(31)23(32)25(2,3)20(26)11-12-28(21,27)6/h8,17,19-23,31-32,35H,9-16H2,1-7H3,(H,33,34)/t17-,19-,20+,21-,22-,23-,26+,27-,28-,29-,30+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OXVUXGFZHDKYLS-QUFHAEKXSA-N | CAS Common Chemistry |
| Melting Point | 262-264 °C @ Solvent: Chloroform, Methanol | CAS Common Chemistry |
| Name | Euscaphic acid | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 97.99000000000001 Ų | RDKit |
| LogP | 5.1752000000000065 | RDKit |
| Molar Refractivity | 135.46120000000002 | RDKit |
