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Molecule
Protodioscin
CAS: 55056-80-9 · C51H84O22
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 55056-80-9
- Molecular Formula
- C51H84O22
- Molecular Mass
- 1049.21 g/mol
Identifiers
CAS Registry Number
55056-80-9
SMILES
C[C@H](CC[C@@]1(O)O[C@H]2C[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]2[C@@H]1C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChI Key
LVTJOONKWUXEFR-UEZXSUPNSA-N
InChI
InChI=1S/C51H84O22/c1-20(19-65-45-39(60)38(59)35(56)30(17-52)69-45)9-14-51(64)21(2)32-29(73-51)16-28-26-8-7-24-15-25(10-12-49(24,5)27(26)11-13-50(28,32)6)68-48-44(72-47-41(62)37(58)34(55)23(4)67-47)42(63)43(31(18-53)70-48)71-46-40(61)36(57)33(54)22(3)66-46/h7,20-23,25-48,52-64H,8-19H2,1-6H3/t20-,21+,22+,23+,25+,26-,27+,28+,29+,30-,31-,32+,33+,34+,35-,36-,37-,38+,39-,40-,41-,42+,43-,44-,45-,46+,47+,48-,49+,50+,51-/m1/s1
Names and Synonyms
- Protodioscin Common Name
- β-D-Glucopyranoside, (3β,22α,25R)-26-(β-D-glucopyranosyloxy)-22-hydroxyfurost-5-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-[6-deoxy-α-L-mannopyranosyl-(1→4)]- Synonym
- (3β,22α,25R)-26-(β-D-Glucopyranosyloxy)-22-hydroxyfurost-5-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-[6-deoxy-α-L-mannopyranosyl-(1→4)]-β-D-glucopyranoside Synonym
- Protodioscin Synonym
- 3β,22α,26-Trihydroxyfurost-5-ene 3-O-β-chacotrioside 26-O-β-D-glucopyranoside Synonym
- 26-O-β-D-Glucopyranosyl-(25R)-furost-5-ene-3β,22α,26-triol 3-O-α-L-rhamnopyranosyl-(1-2)-[α-L-rhamnopyranosyl-(1-4)]-β-D-glucopyranoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 1049.21 g/mol | CAS Common Chemistry |
| 1049.2110000000002 g/mol | RDKit | |
| 1049.211 g/mol | RDKit | |
| Canonical SMILES | OCC1OC(OCC(C)CCC2(O)OC3CC4C5CC=C6CC(OC7OC(CO)C(OC8OC(C)C(O)C(O)C8O)C(O)C7OC9OC(C)C(O)C(O)C9O)CCC6(C)C5CCC4(C)C3C2C)C(O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C51H84O22/c1-20(19-65-45-39(60)38(59)35(56)30(17-52)69-45)9-14-51(64)21(2)32-29(73-51)16-28-26-8-7-24-15-25(10-12-49(24,5)27(26)11-13-50(28,32)6)68-48-44(72-47-41(62)37(58)34(55)23(4)67-47)42(63)43(31(18-53)70-48)71-46-40(61)36(57)33(54)22(3)66-46/h7,20-23,25-48,52-64H,8-19H2,1-6H3/t20-,21+,22+,23+,25+,26-,27+,28+,29+,30-,31-,32+,33+,34+,35-,36-,37-,38+,39-,40-,41-,42+,43-,44-,45-,46+,47+,48-,49+,50+,51-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LVTJOONKWUXEFR-UEZXSUPNSA-N | CAS Common Chemistry |
| Name | Protodioscin | CAS Common Chemistry |
| Heavy Atom Count | 73 | RDKit |
| Hydrogen Bond Acceptors | 22 | RDKit |
| Hydrogen Bond Donors | 13 | RDKit |
| Rotatable Bonds | 14 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 346.06 Ų | RDKit |
| LogP | -1.97969999999998 | RDKit |
| -1.9797 | RDKit | |
| Molar Refractivity | 248.76339999999925 cm³/mol | RDKit |
| Ring Count | 9 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9608 | RDKit |
| 0.96 | chempirical lib | |
| Exact Mass | 1048.545424328 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 1049.21 g/mol. Edit any field — others recompute live.
