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Periplogenin
CAS: 514-39-6 | C23H34O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
514-39-6
Molecular Formula:
C23H34O5
Molecular Mass:
390.52 g/mol
Names and Synonyms:
Periplogenin
Card-20(22)-enolide, 3,5,14-trihydroxy-, (3β,5β)-
5β-Card-20(22)-enolide, 3β,5,14-trihydroxy-
(3β,5β)-3,5,14-Trihydroxycard-20(22)-enolide
Desoxostrophanthidin
5β-Hydroxydigitoxigenin
Periplogenin
3β,5β,14β-Trihydroxy-20(22)-cardenolide
3β,5β,14β-Trihydroxy-8βH-card-20(22)-enolide
Identifiers:
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:
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
Key Properties
Melting Point
135-140 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 390.52 g/mol | CAS Common Chemistry |
| 390.5200000000002 g/mol | RDKit | |
| 390.2406241879999 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 |
| LogP | 2.719200000000001 | RDKit |
| Molar Refractivity | 103.18540000000006 | RDKit |
