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Rotundic Acid
CAS: 20137-37-5 | C30H48O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20137-37-5
Molecular Formula:
C30H48O5
Molecular Mass:
488.71 g/mol
Names and Synonyms:
Rotundic Acid
Urs-12-en-28-oic acid, 3,19,23-trihydroxy-, (3β,4α)-
Urs-12-en-28-oic acid, 3β,19,23-trihydroxy-
(3β,4α)-3,19,23-Trihydroxyurs-12-en-28-oic acid
Rotundic acid
3β,19α,23-Trihydroxyurs-12-en-28-oic acid
22-Deoxyilexolic acid A
Identifiers:
SMILES:
C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O
InChI:
InChI=1S/C30H48O5/c1-18-9-14-30(24(33)34)16-15-27(4)19(23(30)29(18,6)35)7-8-21-25(2)12-11-22(32)26(3,17-31)20(25)10-13-28(21,27)5/h7,18,20-23,31-32,35H,8-17H2,1-6H3,(H,33,34)/t18-,20-,21-,22+,23-,25+,26+,27-,28-,29-,30+/m1/s1
Key Properties
Melting Point
272-274 °C (decomp) @ Solvent: 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 |
| 488.70900000000034 g/mol | RDKit | |
| 488.3501746359999 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C12CCC(C)C(O)(C)C2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C30H48O5/c1-18-9-14-30(24(33)34)16-15-27(4)19(23(30)29(18,6)35)7-8-21-25(2)12-11-22(32)26(3,17-31)20(25)10-13-28(21,27)5/h7,18,20-23,31-32,35H,8-17H2,1-6H3,(H,33,34)/t18-,20-,21-,22+,23-,25+,26+,27-,28-,29-,30+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YLHQFGOOMKJFLP-LTFXOGOQSA-N | CAS Common Chemistry |
| Melting Point | 272-274 °C (decomp) @ Solvent: Methanol | CAS Common Chemistry |
| Name | Rotundic 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 | 5.176800000000006 | RDKit |
| Molar Refractivity | 135.48320000000004 | RDKit |
