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Molecule
Cucurbitacin E
CAS: 18444-66-1 · C32H44O8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 18444-66-1
- Molecular Formula
- C32H44O8
- Molecular Mass
- 556.70 g/mol
Identifiers
CAS Registry Number
18444-66-1
SMILES
CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C
InChI Key
NDYMQXYDSVBNLL-MUYMLXPFSA-N
InChI
InChI=1S/C32H44O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-14,19,21-22,25,34-35,39H,11,15-16H2,1-9H3/b13-12+/t19-,21-,22+,25+,29+,30-,31+,32+/m1/s1
Names and Synonyms
- Cucurbitacin E Common Name
- 19-Norlanosta-1,5,23-triene-3,11,22-trione, 25-(acetyloxy)-2,16,20-trihydroxy-9-methyl-, (9β,10α,16α,23E)- Synonym
- 19-Nor-9β,10α-lanosta-1,5,23-triene-3,11,22-trione, 2,16α,20,25-tetrahydroxy-9-methyl-, 25-acetate Synonym
- (9β,10α,16α,23E)-25-(Acetyloxy)-2,16,20-trihydroxy-9-methyl-19-norlanosta-1,5,23-triene-3,11,22-trione Synonym
- Cucurbitacin E Synonym
- α-Elaterin Synonym
- Cucurbitacine E Synonym
- α-Elaterine Synonym
- NSC 106399 Synonym
- NSC 521775 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 556.70 g/mol | CAS Common Chemistry |
| 556.6960000000003 g/mol | RDKit | |
| 556.696 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Cucurbitacin_E | CAS Common Chemistry |
| Canonical SMILES | O=C(OC(C=CC(=O)C(O)(C)C1C(O)CC2(C)C3CC=C4C(C=C(O)C(=O)C4(C)C)C3(C(=O)CC12C)C)(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C32H44O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-14,19,21-22,25,34-35,39H,11,15-16H2,1-9H3/b13-12+/t19-,21-,22+,25+,29+,30-,31+,32+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NDYMQXYDSVBNLL-MUYMLXPFSA-N | CAS Common Chemistry |
| Melting Point | 230 °C | CAS Common Chemistry |
| Name | Cucurbitacin E | CAS Common Chemistry |
| Heavy Atom Count | 40 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 138.20000000000002 Ų | RDKit |
| 138.2 Ų | RDKit | |
| LogP | 4.190200000000003 | RDKit |
| 4.1902 | RDKit | |
| Molar Refractivity | 147.85439999999983 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6875 | RDKit |
| 0.69 | chempirical lib | |
| Exact Mass | 556.303618368 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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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.
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MW = 556.70 g/mol. Edit any field — others recompute live.
