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Molecule
Cucurbitacin A
CAS: 6040-19-3 · C32H46O9
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6040-19-3
- Molecular Formula
- C32H46O9
- Molecular Mass
- 574.71 g/mol
Identifiers
CAS Registry Number
6040-19-3
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@H](O)C(=O)C4(C)C)[C@]3(CO)C(=O)C[C@]12C
InChI Key
IHTCCHVMPGDDSL-IVNGUWCNSA-N
InChI
InChI=1S/C32H46O9/c1-17(34)41-27(2,3)12-11-23(37)31(8,40)25-21(36)14-29(6)22-10-9-18-19(13-20(35)26(39)28(18,4)5)32(22,16-33)24(38)15-30(25,29)7/h9,11-12,19-22,25,33,35-36,40H,10,13-16H2,1-8H3/b12-11+/t19-,20+,21-,22+,25+,29+,30-,31+,32+/m1/s1
Names and Synonyms
- Cucurbitacin A Synonym
- 19-Norlanosta-5,23-diene-3,11,22-trione, 25-(acetyloxy)-2,16,20-trihydroxy-9-(hydroxymethyl)-, (2β,9β,10α,16α,23E)- Synonym
- 19-Nor-9β,10α-lanosta-5,23-diene-3,11,22-trione, 2β,16α,20,25-tetrahydroxy-9-(hydroxymethyl)-, 25-acetate, (E)- Synonym
- 19-Norlanosta-5,23-diene-3,11,22-trione, 2,16,20,25-tetrahydroxy-9-(hydroxymethyl)-, 25-acetate Synonym
- (2β,9β,10α,16α,23E)-25-(Acetyloxy)-2,16,20-trihydroxy-9-(hydroxymethyl)-19-norlanosta-5,23-diene-3,11,22-trione Synonym
- Cucurbitacin A Synonym
- Cucurbitacine A Synonym
- NSC 94743 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 574.71 g/mol | CAS Common Chemistry |
| 574.7110000000002 g/mol | RDKit | |
| 574.711 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C=CC(=O)C(O)(C)C1C(O)CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C(=O)CC12C)CO)(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C32H46O9/c1-17(34)41-27(2,3)12-11-23(37)31(8,40)25-21(36)14-29(6)22-10-9-18-19(13-20(35)26(39)28(18,4)5)32(22,16-33)24(38)15-30(25,29)7/h9,11-12,19-22,25,33,35-36,40H,10,13-16H2,1-8H3/b12-11+/t19-,20+,21-,22+,25+,29+,30-,31+,32+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IHTCCHVMPGDDSL-IVNGUWCNSA-N | CAS Common Chemistry |
| Melting Point | 207-208 °C | CAS Common Chemistry |
| Name | Cucurbitacin A | CAS Common Chemistry |
| Heavy Atom Count | 41 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 158.43 Ų | RDKit |
| LogP | 2.4717000000000002 | RDKit |
| 2.4717 | RDKit | |
| Molar Refractivity | 149.17819999999986 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 574.314183052 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 574.71 g/mol. Edit any field — others recompute live.
