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Echinocystic Acid
CAS: 510-30-5 | C30H48O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
510-30-5
Molecular Formula:
C30H48O4
Molecular Mass:
472.71 g/mol
Names and Synonyms:
Echinocystic Acid
Olean-12-en-28-oic acid, 3,16-dihydroxy-, (3β,16α)-
Echinocystic acid
Olean-12-en-28-oic acid, 3β,16α-dihydroxy-
(3β,16α)-3,16-Dihydroxyolean-12-en-28-oic acid
Identifiers:
SMILES:
CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChI:
InChI=1S/C30H48O4/c1-25(2)14-15-30(24(33)34)19(16-25)18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-28(21,6)29(18,7)17-23(30)32/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20-,21+,22-,23+,27-,28+,29+,30+/m0/s1
Key Properties
Melting Point
305-312 °C (decomp)
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 | 472.71 g/mol | CAS Common Chemistry |
| 472.7100000000004 g/mol | RDKit | |
| 472.35526001599993 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C12CCC(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC1O | CAS Common Chemistry |
| InChI | InChI=1S/C30H48O4/c1-25(2)14-15-30(24(33)34)19(16-25)18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-28(21,6)29(18,7)17-23(30)32/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20-,21+,22-,23+,27-,28+,29+,30+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YKOPWPOFWMYZJZ-PRIAQAIDSA-N | CAS Common Chemistry |
| Melting Point | 305-312 °C (decomp) | CAS Common Chemistry |
| Name | Echinocystic acid | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 77.76 Ų | RDKit |
| LogP | 6.204400000000008 | RDKit |
| Molar Refractivity | 134.0714 | RDKit |
