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Molecule
Hemslecin A
CAS: 58546-34-2 · C32H50O8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 58546-34-2
- Molecular Formula
- C32H50O8
- Molecular Mass
- 562.74 g/mol
Identifiers
CAS Registry Number
58546-34-2
SMILES
CC(=O)OC(C)(C)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
LKYNAQSYQLFTCM-GYXNDICUSA-N
InChI
InChI=1S/C32H50O8/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/h10,19-22,25-26,34-35,38-39H,11-16H2,1-9H3/t19-,20+,21-,22+,25+,26-,29+,30-,31+,32+/m1/s1
Names and Synonyms
- Hemslecin A Common Name
- 19-Norlanost-5-ene-11,22-dione, 25-(acetyloxy)-2,3,16,20-tetrahydroxy-9-methyl-, (2β,3α,9β,10α,16α)- Synonym
- (2β,3α,9β,10α,16α)-25-(Acetyloxy)-2,3,16,20-tetrahydroxy-9-methyl-19-norlanost-5-ene-11,22-dione Synonym
- Cucurbitacin IIa Synonym
- Dihydrocucurbitacin F 25-O-acetate Synonym
- 25-Acetoxy-23,24-dihydrocucurbitacin F Synonym
- 25-O-Acetyl-23,24-dihydrocucurbitacin F Synonym
- Dihydrocucurbitacin Q1 Synonym
- 23,24-Dihydrocucurbitacin F-25-O-acetate Synonym
- Hemslecin A Synonym
- 23,24-Dihydrocucurbitacin F 25-acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 562.74 g/mol | CAS Common Chemistry |
| 562.7440000000003 g/mol | RDKit | |
| 562.744 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)CCC(=O)C(O)(C)C1C(O)CC2(C)C3CC=C4C(CC(O)C(O)C4(C)C)C3(C(=O)CC12C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C32H50O8/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/h10,19-22,25-26,34-35,38-39H,11-16H2,1-9H3/t19-,20+,21-,22+,25+,26-,29+,30-,31+,32+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LKYNAQSYQLFTCM-GYXNDICUSA-N | CAS Common Chemistry |
| Name | Hemslecin A | CAS Common Chemistry |
| Heavy Atom Count | 40 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 141.36 Ų | RDKit |
| LogP | 3.515100000000002 | RDKit |
| 3.5151 | RDKit | |
| Molar Refractivity | 148.86019999999985 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8438 | RDKit |
| 0.84 | chempirical lib | |
| Exact Mass | 562.3505685599999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 562.74 g/mol. Edit any field — others recompute live.
