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Elemonic Acid
CAS: 28282-25-9 | C30H46O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
28282-25-9
Molecular Formula:
C30H46O3
Molecular Mass:
454.70 g/mol
Names and Synonyms:
Elemonic Acid
Lanosta-8,24-dien-21-oic acid, 3-oxo-, (13α,14β,17α,20S)-
13α,14β,17βH-Lanosta-8,24-dien-21-oic acid, 3-oxo-, (20S)-
(13α,14β,17α,20S)-3-Oxolanosta-8,24-dien-21-oic acid
Elemadienonic acid
Elemonic acid
β-Elemonic acid
3-Oxotirucallic acid
3-Ketotirucalla-8,24-dien-21-oic acid
3-Oxotirucalla-8,24-dien-21-oic acid
3-Oxotirucallenoic acid
3-Oxo-8,24-tirucalledien-21-oic acid
Identifiers:
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:
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
Key Properties
Melting Point
274 °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 | 454.70 g/mol | CAS Common Chemistry |
| 454.6950000000004 g/mol | RDKit | |
| 454.34469533199996 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 |
| Molar Refractivity | 133.84180000000003 | RDKit |
