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Molecule
Gypsoside
CAS: 15588-68-8 · C80H126O44
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 15588-68-8
- Molecular Formula
- C80H126O44
- Molecular Mass
- 1791.84 g/mol
Identifiers
CAS Registry Number
15588-68-8
SMILES
CC1OC(OC2C(C)OC(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(C(=O)O)C(OC8OC(CO)C(OC9OC(CO)C(O)C(O)C9O)C(O)C8O)C(OC8OCC(O)C(O)C8O)C7O)C(C)(C=O)C6CCC5(C)C3(C)CC4)C(OC3OCC(O)C(O)C3OC3OCC(O)C(O)C3O)C2O)C(O)C(OC2OCC(O)C(O)C2O)C1O
InChI Key
LAHSXXNOJMWHBH-UHFFFAOYSA-N
InChI
InChI=1S/C80H126O44/c1-27-40(88)58(118-65-48(96)41(89)31(84)22-107-65)54(102)70(111-27)116-56-28(2)112-73(61(53(56)101)121-72-60(44(92)34(87)25-110-72)120-67-50(98)43(91)33(86)24-109-67)124-74(106)80-17-15-75(3,4)19-30(80)29-9-10-38-76(5)13-12-39(77(6,26-83)37(76)11-14-79(38,8)78(29,7)16-18-80)115-71-55(103)59(119-66-49(97)42(90)32(85)23-108-66)62(63(123-71)64(104)105)122-69-52(100)47(95)57(36(21-82)114-69)117-68-51(99)46(94)45(93)35(20-81)113-68/h9,26-28,30-63,65-73,81-82,84-103H,10-25H2,1-8H3,(H,104,105)
Names and Synonyms
- Gypsoside Synonym
- D-Glucopyranosiduronic acid, (3β,4α)-23,28-dioxo-28-[(O-D-xylopyranosyl-(1→3)-O-6-deoxy-D-galactopyranosyl-(1→4)-O-[O-D-xylopyranosyl-(1→3)-D-xylopyranosyl-(1→2)]-6-deoxy-L-mannopyranosyl)oxy]olean-12-en-3-yl O-L-arabinopyranosyl-(1→3)-O-[O-D-galactopyranosyl-(1→4)-D-glucopyranosyl-(1→4)]- Synonym
- Olean-12-en-28-oic acid, 3β-[[O-L-arabinopyranosyl-(1→3)-O-[O-D-galactopyranosyl-(1→4)-D-glucopyranosyl-(1→4)]-D-glucopyranuronosyl]oxy]-23-oxo-, O-D-xylopyranosyl-(1→3)-O-6-deoxy-D-galactopyranosyl-(1→4)-O-[O-D-xylopyranosyl-(1→3)-D-xylopyranosyl-(1→2)]-6-deoxy-L-mannopyranosyl ester Synonym
- Gypsoside Synonym
- (3β,4α)-23,28-Dioxo-28-[(O-D-xylopyranosyl-(1→3)-O-6-deoxy-D-galactopyranosyl-(1→4)-O-[O-D-xylopyranosyl-(1→3)-D-xylopyranosyl-(1→2)]-6-deoxy-L-mannopyranosyl)oxy]olean-12-en-3-yl O-L-arabinopyranosyl-(1→3)-O-[O-D-galactopyranosyl-(1→4)-D-glucopyranosyl-(1→4)]-D-glucopyranosiduronic acid Synonym
- Gipsoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 1791.84 g/mol | CAS Common Chemistry |
| 1791.8440000000016 g/mol | RDKit | |
| 1791.844 g/mol | RDKit | |
| Canonical SMILES | O=CC1(C)C(OC2OC(C(=O)O)C(OC3OC(CO)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)C(OC5OCC(O)C(O)C5O)C2O)CCC6(C)C1CCC7(C)C6CC=C8C9CC(C)(C)CCC9(C(=O)OC%10OC(C)C(OC%11OC(C)C(O)C(OC%12OCC(O)C(O)C%12O)C%11O)C(O)C%10OC%13OCC(O)C(O)C%13OC%14OCC(O)C(O)C%14O)CCC87C | CAS Common Chemistry |
| InChI | InChI=1S/C80H126O44/c1-27-40(88)58(118-65-48(96)41(89)31(84)22-107-65)54(102)70(111-27)116-56-28(2)112-73(61(53(56)101)121-72-60(44(92)34(87)25-110-72)120-67-50(98)43(91)33(86)24-109-67)124-74(106)80-17-15-75(3,4)19-30(80)29-9-10-38-76(5)13-12-39(77(6,26-83)37(76)11-14-79(38,8)78(29,7)16-18-80)115-71-55(103)59(119-66-49(97)42(90)32(85)23-108-66)62(63(123-71)64(104)105)122-69-52(100)47(95)57(36(21-82)114-69)117-68-51(99)46(94)45(93)35(20-81)113-68/h9,26-28,30-63,65-73,81-82,84-103H,10-25H2,1-8H3,(H,104,105) | CAS Common Chemistry |
| InChI Key | InChIKey=LAHSXXNOJMWHBH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Gypsoside | CAS Common Chemistry |
| Heavy Atom Count | 124 | RDKit |
| Hydrogen Bond Acceptors | 43 | RDKit |
| Hydrogen Bond Donors | 23 | RDKit |
| Rotatable Bonds | 22 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 682.6400000000003 Ų | RDKit |
| 682.64 Ų | RDKit | |
| LogP | -9.031400000000065 | RDKit |
| -9.0314 | RDKit | |
| Molar Refractivity | 400.0614000000011 cm³/mol | RDKit |
| Ring Count | 14 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9375 | RDKit |
| 0.94 | chempirical lib | |
| Exact Mass | 1790.7621973119988 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 1791.84 g/mol. Edit any field — others recompute live.
