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Molecule
Dihydrocucurbitacin F
CAS: 50298-90-3 · C30H48O7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 50298-90-3
- Molecular Formula
- C30H48O7
- Molecular Mass
- 520.71 g/mol
Identifiers
CAS Registry Number
50298-90-3
SMILES
CC(C)(O)CCC(=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@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C
InChI Key
VVBWBGOEAVGFTN-LPQIEKFGSA-N
InChI
InChI=1S/C30H48O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,17-20,23-24,31-32,35-37H,10-15H2,1-8H3/t17-,18+,19-,20+,23+,24-,27+,28-,29+,30+/m1/s1
Names and Synonyms
- Dihydrocucurbitacin F Synonym
- 19-Norlanost-5-ene-11,22-dione, 2,3,16,20,25-pentahydroxy-9-methyl-, (2β,3α,9β,10α,16α)- Synonym
- (2β,3α,9β,10α,16α)-2,3,16,20,25-Pentahydroxy-9-methyl-19-norlanost-5-ene-11,22-dione Synonym
- 23,24-Dihydrocucurbitacin F Synonym
- Cucurbitacin IIb Synonym
- Dihydrocucurbitacin F Synonym
- Hemslecin B Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 520.71 g/mol | CAS Common Chemistry |
| 520.7070000000003 g/mol | RDKit | |
| 520.707 g/mol | RDKit | |
| Canonical SMILES | O=C(CCC(O)(C)C)C(O)(C)C1C(O)CC2(C)C3CC=C4C(CC(O)C(O)C4(C)C)C3(C(=O)CC12C)C | CAS Common Chemistry |
| InChI | InChI=1S/C30H48O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,17-20,23-24,31-32,35-37H,10-15H2,1-8H3/t17-,18+,19-,20+,23+,24-,27+,28-,29+,30+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VVBWBGOEAVGFTN-LPQIEKFGSA-N | CAS Common Chemistry |
| Melting Point | 155-156 °C | CAS Common Chemistry |
| Name | Dihydrocucurbitacin F | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 135.29000000000002 Ų | RDKit |
| 135.29 Ų | RDKit | |
| LogP | 2.944300000000001 | RDKit |
| 2.9443 | RDKit | |
| Molar Refractivity | 139.3129999999999 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8667 | RDKit |
| 0.87 | chempirical lib | |
| Exact Mass | 520.340003876 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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 = 520.71 g/mol. Edit any field — others recompute live.
