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Molecule
Corosolic Acid
CAS: 4547-24-4 · C30H48O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4547-24-4
- Molecular Formula
- C30H48O4
- Molecular Mass
- 472.71 g/mol
Identifiers
CAS Registry Number
4547-24-4
SMILES
C[C@H]1[C@H](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)(C)[C@@H]5CC[C@]43C)[C@H]12
InChI Key
HFGSQOYIOKBQOW-ZSDYHTTISA-N
InChI
InChI=1S/C30H48O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(23(30)18(17)2)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20-,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1
Names and Synonyms
- Corosolic Acid Common Name
- Urs-12-en-28-oic acid, 2,3-dihydroxy-, (2α,3β)- Synonym
- Urs-12-en-28-oic acid, 2α,3β-dihydroxy- Synonym
- (2α,3β)-2,3-Dihydroxyurs-12-en-28-oic acid Synonym
- 2α-Hydroxyursolic acid Synonym
- 2α,3β-Dihydroxyurs-12-en-28-oic acid Synonym
- Corosolic acid Synonym
- Corsolic acid Synonym
- Glucosol Synonym
- Colosic acid Synonym
- Colosolic acid Synonym
- 2α,3β-Dihydroxy ursolic acid Synonym
- 2alpha-Hydroxyursolic acid Synonym
- 2α,2β,-Dihydroxy-12-en-28-ursolic acid Synonym
- 2α,3β-Dihydroxylursolic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 472.71 g/mol | CAS Common Chemistry |
| 472.71000000000026 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Corosolic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C12CCC(C)C(C)C2C3=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC4(C)C3(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C30H48O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(23(30)18(17)2)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20-,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HFGSQOYIOKBQOW-ZSDYHTTISA-N | CAS Common Chemistry |
| Melting Point | 283-285 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | Corosolic 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 | 6.060300000000009 | RDKit |
| 6.0603 | RDKit | |
| Molar Refractivity | 134.00140000000002 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9 | RDKit |
| Exact Mass | 472.35526001599993 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| 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.
External Resources
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MW = 472.71 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C30H48O4.
