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Molecule
Elemonic Acid
CAS: 28282-25-9 · C30H46O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 28282-25-9
- Molecular Formula
- C30H46O3
- Molecular Mass
- 454.70 g/mol
Identifiers
CAS Registry Number
28282-25-9
SMILES
CC(C)=CCC[C@H](C(=O)O)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3
InChI Key
XLPAINGDLCDYQV-SDTWUMECSA-N
InChI
InChI=1S/C30H46O3/c1-19(2)9-8-10-20(26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h9,20-21,24H,8,10-18H2,1-7H3,(H,32,33)/t20-,21-,24-,28+,29-,30+/m0/s1
Names and Synonyms
- Elemonic Acid Common Name
- Lanosta-8,24-dien-21-oic acid, 3-oxo-, (13α,14β,17α,20S)- Synonym
- 13α,14β,17βH-Lanosta-8,24-dien-21-oic acid, 3-oxo-, (20S)- Synonym
- (13α,14β,17α,20S)-3-Oxolanosta-8,24-dien-21-oic acid Synonym
- Elemadienonic acid Synonym
- Elemonic acid Synonym
- β-Elemonic acid Synonym
- 3-Oxotirucallic acid Synonym
- 3-Ketotirucalla-8,24-dien-21-oic acid Synonym
- 3-Oxotirucalla-8,24-dien-21-oic acid Synonym
- 3-Oxotirucallenoic acid Synonym
- 3-Oxo-8,24-tirucalledien-21-oic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 454.70 g/mol | CAS Common Chemistry |
| 454.6950000000004 g/mol | RDKit | |
| 454.695 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(CCC=C(C)C)C1CCC2(C3=C(CCC12C)C4(C)CCC(=O)C(C)(C)C4CC3)C | CAS Common Chemistry |
| InChI | InChI=1S/C30H46O3/c1-19(2)9-8-10-20(26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h9,20-21,24H,8,10-18H2,1-7H3,(H,32,33)/t20-,21-,24-,28+,29-,30+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XLPAINGDLCDYQV-SDTWUMECSA-N | CAS Common Chemistry |
| Melting Point | 274 °C | CAS Common Chemistry |
| Name | Elemonic acid | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 54.37 Ų | RDKit |
| LogP | 7.752000000000009 | RDKit |
| 7.752 | RDKit | |
| Molar Refractivity | 133.84180000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 454.34469533199996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 454.70 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C30H46O3.
