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Molecule
Periplocin
CAS: 13137-64-9 · C36H56O13
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13137-64-9
- Molecular Formula
- C36H56O13
- Molecular Mass
- 696.83 g/mol
Identifiers
CAS Registry Number
13137-64-9
SMILES
CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChI Key
KWBPKUMWVXUSCA-AXQDKOMKSA-N
InChI
InChI=1S/C36H56O13/c1-18-31(49-32-30(41)29(40)28(39)25(16-37)48-32)24(44-4)14-27(46-18)47-20-5-9-33(2)22-6-10-34(3)21(19-13-26(38)45-17-19)8-12-36(34,43)23(22)7-11-35(33,42)15-20/h13,18,20-25,27-32,37,39-43H,5-12,14-17H2,1-4H3/t18-,20+,21-,22+,23-,24+,25-,27+,28-,29+,30-,31-,32+,33-,34-,35+,36+/m1/s1
Names and Synonyms
- Periplocin Common Name
- Card-20(22)-enolide, 3-[(2,6-dideoxy-4-O-β-D-glucopyranosyl-3-O-methyl-β-D-ribo-hexopyranosyl)oxy]-5,14-dihydroxy-, (3β,5β)- Synonym
- Periplocin Synonym
- (3β,5β)-3-[(2,6-Dideoxy-4-O-β-D-glucopyranosyl-3-O-methyl-β-D-ribo-hexopyranosyl)oxy]-5,14-dihydroxycard-20(22)-enolide Synonym
- Periplocoside Synonym
- Periplogenin 3-O-[β-D-glucopyranosyl-(1→4)-β-D-cymaropyranoside] Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 696.83 g/mol | CAS Common Chemistry |
| 696.8310000000007 g/mol | RDKit | |
| 696.831 g/mol | RDKit | |
| Canonical SMILES | O=C1OCC(=C1)C2CCC3(O)C4CCC5(O)CC(OC6OC(C)C(OC7OC(CO)C(O)C(O)C7O)C(OC)C6)CCC5(C)C4CCC23C | CAS Common Chemistry |
| InChI | InChI=1S/C36H56O13/c1-18-31(49-32-30(41)29(40)28(39)25(16-37)48-32)24(44-4)14-27(46-18)47-20-5-9-33(2)22-6-10-34(3)21(19-13-26(38)45-17-19)8-12-36(34,43)23(22)7-11-35(33,42)15-20/h13,18,20-25,27-32,37,39-43H,5-12,14-17H2,1-4H3/t18-,20+,21-,22+,23-,24+,25-,27+,28-,29+,30-,31-,32+,33-,34-,35+,36+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KWBPKUMWVXUSCA-AXQDKOMKSA-N | CAS Common Chemistry |
| Melting Point | 224 °C (decomp) @ Solvent: Acetone | CAS Common Chemistry |
| Name | Periplocin | CAS Common Chemistry |
| Heavy Atom Count | 49 | RDKit |
| Hydrogen Bond Acceptors | 13 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 193.82999999999998 Ų | RDKit |
| 193.83 Ų | RDKit | |
| LogP | 1.078500000000003 | RDKit |
| 1.0785 | RDKit | |
| Molar Refractivity | 170.44079999999968 cm³/mol | RDKit |
| Ring Count | 7 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9167 | RDKit |
| 0.92 | chempirical lib | |
| Exact Mass | 696.3720918519999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 696.83 g/mol. Edit any field — others recompute live.
