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Arjunolic Acid
CAS: 465-00-9 | C30H48O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
465-00-9
Molecular Formula:
C30H48O5
Molecular Mass:
488.71 g/mol
Names and Synonyms:
Arjunolic Acid
Olean-12-en-28-oic acid, 2,3,23-trihydroxy-, (2α,3β,4α)-
Olean-12-en-28-oic acid, 2α,3β,23-trihydroxy-
Arjunolic acid
(2α,3β,4α)-2,3,23-Trihydroxyolean-12-en-28-oic acid
2α,3β,23-Trihydroxyolean-12-en-28-oic acid
Urjinolic acid
Identifiers:
SMILES:
CC1(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:
InChI=1S/C30H48O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-22-26(3)16-20(32)23(33)27(4,17-31)21(26)9-10-29(22,28)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20+,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1
Key Properties
Melting Point
332-334 °C
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)CC2C3=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC4(C)C3(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C30H48O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-22-26(3)16-20(32)23(33)27(4,17-31)21(26)9-10-29(22,28)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20+,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RWNHLTKFBKYDOJ-DDHMHSPCSA-N | CAS Common Chemistry |
| Melting Point | 332-334 °C | CAS Common Chemistry |
| Name | Arjunolic 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 | 97.99000000000001 Ų | RDKit |
| LogP | 5.176800000000005 | RDKit |
| Molar Refractivity | 135.48319999999998 | RDKit |
