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Molecule
Gracillin
CAS: 19083-00-2 · C45H72O17
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 19083-00-2
- Molecular Formula
- C45H72O17
- Molecular Mass
- 885.05 g/mol
Identifiers
CAS Registry Number
19083-00-2
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](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[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
YQEMAEKYNNOCBY-IEMDQPGHSA-N
InChI
InChI=1S/C45H72O17/c1-19-8-13-45(55-18-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-36(53)34(51)31(48)21(3)56-40)38(33(50)29(17-47)59-42)60-41-37(54)35(52)32(49)28(16-46)58-41/h6,19-21,23-42,46-54H,7-18H2,1-5H3/t19-,20+,21+,23+,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
- Gracillin Common Name
- β-D-Glucopyranoside, (3β,25R)-spirost-5-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-[β-D-glucopyranosyl-(1→3)]- Synonym
- Gracillin Synonym
- (3β,25R)-Spirost-5-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-[β-D-glucopyranosyl-(1→3)]-β-D-glucopyranoside Synonym
- Diosgenin 3-O-β-gracillimatrioside Synonym
- Gracilline Synonym
- Lilioglycoside G Synonym
- Diosgenin 3-O-(α-L-rhamnopyranosyl(1→2)-[β-D-glucopyranosyl(1→3)])-β-D-glucopyranoside Synonym
- NSC 698787 Synonym
- 25(R)-Diosgenin 3-O-β-D-glucopyranosyl-(1→3)-[α-L-rhamnopyranosyl-(1→2)]-β-D-glucopyranoside Synonym
- Dulcamarin C Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 885.05 g/mol | CAS Common Chemistry |
| 885.0540000000001 g/mol | RDKit | |
| 885.054 g/mol | RDKit | |
| Canonical SMILES | OCC1OC(OC2C(O)C(OC(OC3CC4=CCC5C(CCC6(C)C5CC7OC8(OCC(C)CC8)C(C)C76)C4(C)CC3)C2OC9OC(C)C(O)C(O)C9O)CO)C(O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C45H72O17/c1-19-8-13-45(55-18-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-36(53)34(51)31(48)21(3)56-40)38(33(50)29(17-47)59-42)60-41-37(54)35(52)32(49)28(16-46)58-41/h6,19-21,23-42,46-54H,7-18H2,1-5H3/t19-,20+,21+,23+,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=YQEMAEKYNNOCBY-IEMDQPGHSA-N | CAS Common Chemistry |
| Melting Point | 290-293 °C | CAS Common Chemistry |
| Name | Gracillin | CAS Common Chemistry |
| Heavy Atom Count | 62 | RDKit |
| Hydrogen Bond Acceptors | 17 | RDKit |
| Hydrogen Bond Donors | 9 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 255.90999999999994 Ų | RDKit |
| 255.91 Ų | RDKit | |
| LogP | 0.2141000000000075 | RDKit |
| 0.2141 | RDKit | |
| Molar Refractivity | 214.1891999999993 cm³/mol | RDKit |
| Ring Count | 9 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9556 | RDKit |
| 0.96 | chempirical lib | |
| Exact Mass | 884.4769508439999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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100
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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.
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MW = 885.05 g/mol. Edit any field — others recompute live.
