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Molecule
Ponasterone A
CAS: 13408-56-5 · C27H44O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13408-56-5
- Molecular Formula
- C27H44O6
- Molecular Mass
- 464.64 g/mol
Identifiers
CAS Registry Number
13408-56-5
SMILES
CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C
InChI Key
PJYYBCXMCWDUAZ-JJJZTNILSA-N
InChI
InChI=1S/C27H44O6/c1-15(2)6-7-23(31)26(5,32)22-9-11-27(33)17-12-19(28)18-13-20(29)21(30)14-24(18,3)16(17)8-10-25(22,27)4/h12,15-16,18,20-23,29-33H,6-11,13-14H2,1-5H3/t16-,18-,20+,21-,22-,23+,24+,25+,26+,27+/m0/s1
Names and Synonyms
- Ponasterone A Synonym
- Cholest-7-en-6-one, 2,3,14,20,22-pentahydroxy-, (2β,3β,5β,22R)- Synonym
- 5β-Cholest-7-en-6-one, 2β,3β,14,20,22-pentahydroxy-, (22R)- Synonym
- (2β,3β,5β,22R)-2,3,14,20,22-Pentahydroxycholest-7-en-6-one Synonym
- Ponasterone A Synonym
- 25-Deoxyecdysterone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 464.64 g/mol | CAS Common Chemistry |
| 464.64300000000026 g/mol | RDKit | |
| 464.643 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C2C(CCC3(C)C(CCC23O)C(O)(C)C(O)CCC(C)C)C4(C)CC(O)C(O)CC14 | CAS Common Chemistry |
| InChI | InChI=1S/C27H44O6/c1-15(2)6-7-23(31)26(5,32)22-9-11-27(33)17-12-19(28)18-13-20(29)21(30)14-24(18,3)16(17)8-10-25(22,27)4/h12,15-16,18,20-23,29-33H,6-11,13-14H2,1-5H3/t16-,18-,20+,21-,22-,23+,24+,25+,26+,27+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PJYYBCXMCWDUAZ-JJJZTNILSA-N | CAS Common Chemistry |
| Melting Point | 259-260 °C (decomp) | CAS Common Chemistry |
| Name | Ponasterone A | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 118.22 Ų | RDKit |
| LogP | 2.7391000000000005 | RDKit |
| 2.7391 | RDKit | |
| Molar Refractivity | 125.14200000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 464.31378912799994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 464.64 g/mol. Edit any field — others recompute live.
