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Molecule
(+)-Dioscin
CAS: 19057-60-4 · C45H72O16
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 19057-60-4
- Molecular Formula
- C45H72O16
- Molecular Mass
- 869.06 g/mol
Identifiers
CAS Registry Number
19057-60-4
SMILES
C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChI Key
VNONINPVFQTJOC-ZGXDEBHDSA-N
InChI
InChI=1S/C45H72O16/c1-19-9-14-45(54-18-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(52)34(50)32(48)22(4)56-41)37(53)38(29(17-46)58-42)59-40-35(51)33(49)31(47)21(3)55-40/h7,19-22,24-42,46-53H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1
Names and Synonyms
- (+)-Dioscin Common Name
- β-D-Glucopyranoside, (3β,25R)-spirost-5-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-[6-deoxy-α-L-mannopyranosyl-(1→4)]- Synonym
- Dioscin Synonym
- (3β,25R)-Spirost-5-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-[6-deoxy-α-L-mannopyranosyl-(1→4)]-β-D-glucopyranoside Synonym
- Dioscine Synonym
- Diosgenin bis-α-L-rhamnopyranosyl-(1→2 and 1→4)-β-D-glucopyranoside Synonym
- Collettiside III Synonym
- (+)-Dioscin Synonym
- Polyphyllin III Synonym
- Diosgenin 3-O-α-L-rhamnopyranosyl-(1→4)-[α-L-rhamnopyranosyl-(1→2)]-β-D-glucopyranoside Synonym
- 3-O-β-D-α-L-Rhamnopyranosyl(1→4)-[α-L-rhamnopyranosyl(1→2)]-β-D-glucopyranoside-diosgenin Synonym
- Diosgenin 3-O-α-L-rhamnopyranosyl-(1→2)-[α-L-rhamnopyranosyl-(1→4)]-β-D-glucopyranoside Synonym
- Paris III Synonym
- Parissaponin III Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 869.06 g/mol | CAS Common Chemistry |
| 869.055 g/mol | RDKit | |
| Canonical SMILES | OCC1OC(OC2CC3=CCC4C(CCC5(C)C4CC6OC7(OCC(C)CC7)C(C)C65)C3(C)CC2)C(OC8OC(C)C(O)C(O)C8O)C(O)C1OC9OC(C)C(O)C(O)C9O | CAS Common Chemistry |
| InChI | InChI=1S/C45H72O16/c1-19-9-14-45(54-18-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(52)34(50)32(48)22(4)56-41)37(53)38(29(17-46)58-42)59-40-35(51)33(49)31(47)21(3)55-40/h7,19-22,24-42,46-53H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VNONINPVFQTJOC-ZGXDEBHDSA-N | CAS Common Chemistry |
| Melting Point | 288 °C (decomp) | CAS Common Chemistry |
| Name | (+)-Dioscin | CAS Common Chemistry |
| Heavy Atom Count | 61 | RDKit |
| Hydrogen Bond Acceptors | 16 | RDKit |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 235.67999999999995 Ų | RDKit |
| 235.68 Ų | RDKit | |
| LogP | 1.2417000000000042 | RDKit |
| 1.2417 | RDKit | |
| Molar Refractivity | 212.77739999999926 cm³/mol | RDKit |
| Ring Count | 9 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9556 | RDKit |
| 0.96 | chempirical lib | |
| Exact Mass | 868.4820362239999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 869.06 g/mol. Edit any field — others recompute live.
