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Molecule
Methylprotodioscin
CAS: 54522-52-0 · C52H86O22
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 54522-52-0
- Molecular Formula
- C52H86O22
- Molecular Mass
- 1063.24 g/mol
Identifiers
CAS Registry Number
54522-52-0
SMILES
CO[C@]1(CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)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
InChI Key
HSSJYSJXBOCKQM-GVTGEURHSA-N
InChI
InChI=1S/C52H86O22/c1-21(20-66-46-40(61)39(60)36(57)31(18-53)70-46)10-15-52(65-7)22(2)33-30(74-52)17-29-27-9-8-25-16-26(11-13-50(25,5)28(27)12-14-51(29,33)6)69-49-45(73-48-42(63)38(59)35(56)24(4)68-48)43(64)44(32(19-54)71-49)72-47-41(62)37(58)34(55)23(3)67-47/h8,21-24,26-49,53-64H,9-20H2,1-7H3/t21-,22+,23+,24+,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+,52-/m1/s1
Names and Synonyms
- Methylprotodioscin Common Name
- β-D-Glucopyranoside, (3β,22α,25R)-26-(β-D-glucopyranosyloxy)-22-methoxyfurost-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-methoxyfurost-5-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-[6-deoxy-α-L-mannopyranosyl-(1→4)]-β-D-glucopyranoside Synonym
- Methylprotodioscin Synonym
- Smilax saponin B Synonym
- 3β,26-Dihydroxy-22α-methoxyfurost-5-ene 3-O-β-chacotrioside 26-O-β-D-glucopyranoside Synonym
- NSC 698790 Synonym
- 22-Methoxylprotodioscin Synonym
- 22-O-Methylprotodioscin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 1063.24 g/mol | CAS Common Chemistry |
| 1063.2380000000005 g/mol | RDKit | |
| 1063.238 g/mol | RDKit | |
| Canonical SMILES | OCC1OC(OCC(C)CCC2(OC)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/C52H86O22/c1-21(20-66-46-40(61)39(60)36(57)31(18-53)70-46)10-15-52(65-7)22(2)33-30(74-52)17-29-27-9-8-25-16-26(11-13-50(25,5)28(27)12-14-51(29,33)6)69-49-45(73-48-42(63)38(59)35(56)24(4)68-48)43(64)44(32(19-54)71-49)72-47-41(62)37(58)34(55)23(3)67-47/h8,21-24,26-49,53-64H,9-20H2,1-7H3/t21-,22+,23+,24+,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+,52-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HSSJYSJXBOCKQM-GVTGEURHSA-N | CAS Common Chemistry |
| Melting Point | 175-177 °C | CAS Common Chemistry |
| Name | Methylprotodioscin | CAS Common Chemistry |
| Heavy Atom Count | 74 | RDKit |
| Hydrogen Bond Acceptors | 22 | RDKit |
| Hydrogen Bond Donors | 12 | RDKit |
| Rotatable Bonds | 15 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 335.06 Ų | RDKit |
| LogP | -1.3255999999999832 | RDKit |
| -1.3256 | RDKit | |
| Molar Refractivity | 253.55359999999905 cm³/mol | RDKit |
| Ring Count | 9 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9615 | RDKit |
| 0.96 | chempirical lib | |
| Exact Mass | 1062.5610743920001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 1063.24 g/mol. Edit any field — others recompute live.
