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Molecule
Periplogenin
CAS: 514-39-6 · C23H34O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 514-39-6
- Molecular Formula
- C23H34O5
- Molecular Mass
- 390.52 g/mol
Identifiers
CAS Registry Number
514-39-6
SMILES
C[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O
InChI Key
QJPCKAJTLHDNCS-FBAXFMHRSA-N
InChI
InChI=1S/C23H34O5/c1-20-7-3-15(24)12-22(20,26)9-5-18-17(20)4-8-21(2)16(6-10-23(18,21)27)14-11-19(25)28-13-14/h11,15-18,24,26-27H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,20+,21+,22-,23-/m0/s1
Names and Synonyms
- Periplogenin Common Name
- Card-20(22)-enolide, 3,5,14-trihydroxy-, (3β,5β)- Synonym
- 5β-Card-20(22)-enolide, 3β,5,14-trihydroxy- Synonym
- (3β,5β)-3,5,14-Trihydroxycard-20(22)-enolide Synonym
- Desoxostrophanthidin Synonym
- 5β-Hydroxydigitoxigenin Synonym
- Periplogenin Synonym
- 3β,5β,14β-Trihydroxy-20(22)-cardenolide Synonym
- 3β,5β,14β-Trihydroxy-8βH-card-20(22)-enolide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 390.52 g/mol | CAS Common Chemistry |
| 390.5200000000002 g/mol | RDKit | |
| Canonical SMILES | O=C1OCC(=C1)C2CCC3(O)C4CCC5(O)CC(O)CCC5(C)C4CCC23C | CAS Common Chemistry |
| InChI | InChI=1S/C23H34O5/c1-20-7-3-15(24)12-22(20,26)9-5-18-17(20)4-8-21(2)16(6-10-23(18,21)27)14-11-19(25)28-13-14/h11,15-18,24,26-27H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,20+,21+,22-,23-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QJPCKAJTLHDNCS-FBAXFMHRSA-N | CAS Common Chemistry |
| Melting Point | 135-140 °C | CAS Common Chemistry |
| Name | Periplogenin | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 86.99000000000001 Ų | RDKit |
| 86.99 Ų | RDKit | |
| LogP | 2.719200000000001 | RDKit |
| 2.7192 | RDKit | |
| Molar Refractivity | 103.18540000000006 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8696 | RDKit |
| 0.87 | chempirical lib | |
| Exact Mass | 390.2406241879999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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 = 390.52 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C23H34O5.
