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Molecule
(3Β,4Α,16Β,21Β,22Α)-28-(Acetyloxy)-16,22,23-Trihydroxy-21-[[(2E)-2-Methyl-1-Oxo-2-Buten-1-Yl]Oxy]Olean-12-En-3-Yl Β-D-Glucopyranosiduronic Acid
CAS: 122168-40-5 · C43H66O14
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 122168-40-5
- Molecular Formula
- C43H66O14
- Molecular Mass
- 806.99 g/mol
Identifiers
CAS Registry Number
122168-40-5
SMILES
C/C=C(C)C(=O)O[C@H]1[C@H](O)[C@]2(COC(C)=O)[C@@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C
InChI Key
VEFSVJGWJQPWFS-ZXKKMYOJSA-N
InChI
InChI=1S/C43H66O14/c1-10-21(2)36(53)57-34-33(50)43(20-54-22(3)45)24(17-38(34,4)5)23-11-12-26-39(6)15-14-28(55-37-31(49)29(47)30(48)32(56-37)35(51)52)40(7,19-44)25(39)13-16-41(26,8)42(23,9)18-27(43)46/h10-11,24-34,37,44,46-50H,12-20H2,1-9H3,(H,51,52)/b21-10+/t24-,25+,26+,27-,28-,29-,30-,31+,32-,33-,34-,37+,39-,40-,41+,42+,43-/m0/s1
Names and Synonyms
- (3Β,4Α,16Β,21Β,22Α)-28-(Acetyloxy)-16,22,23-Trihydroxy-21-[[(2E)-2-Methyl-1-Oxo-2-Buten-1-Yl]Oxy]Olean-12-En-3-Yl Β-D-Glucopyranosiduronic Acid Systematic Name
- β-D-Glucopyranosiduronic acid, (3β,4α,16β,21β,22α)-28-(acetyloxy)-16,22,23-trihydroxy-21-[[(2E)-2-methyl-1-oxo-2-buten-1-yl]oxy]olean-12-en-3-yl Synonym
- β-D-Glucopyranosiduronic acid, [3β,4α,16β,21β(E),22α]-28-(acetyloxy)-16,22,23-trihydroxy-21-[(2-methyl-1-oxo-2-butenyl)oxy]olean-12-en-3-yl Synonym
- β-D-Glucopyranosiduronic acid, (3β,4α,16β,21β,22α)-28-(acetyloxy)-16,22,23-trihydroxy-21-[[(2E)-2-methyl-1-oxo-2-butenyl]oxy]olean-12-en-3-yl Synonym
- (3β,4α,16β,21β,22α)-28-(Acetyloxy)-16,22,23-trihydroxy-21-[[(2E)-2-methyl-1-oxo-2-buten-1-yl]oxy]olean-12-en-3-yl β-D-glucopyranosiduronic acid Synonym
- (+)-Gymnemic acid I Synonym
- Gymnemic acid I Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 806.99 g/mol | CAS Common Chemistry |
| 806.9870000000002 g/mol | RDKit | |
| 806.987 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1OC(OC2CCC3(C)C4CC=C5C6CC(C)(C)C(OC(=O)C(=CC)C)C(O)C6(COC(=O)C)C(O)CC5(C)C4(C)CCC3C2(C)CO)C(O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C43H66O14/c1-10-21(2)36(53)57-34-33(50)43(20-54-22(3)45)24(17-38(34,4)5)23-11-12-26-39(6)15-14-28(55-37-31(49)29(47)30(48)32(56-37)35(51)52)40(7,19-44)25(39)13-16-41(26,8)42(23,9)18-27(43)46/h10-11,24-34,37,44,46-50H,12-20H2,1-9H3,(H,51,52)/b21-10+/t24-,25+,26+,27-,28-,29-,30-,31+,32-,33-,34-,37+,39-,40-,41+,42+,43-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VEFSVJGWJQPWFS-ZXKKMYOJSA-N | CAS Common Chemistry |
| Name | (3β,4α,16β,21β,22α)-28-(Acetyloxy)-16,22,23-trihydroxy-21-[[(2E)-2-methyl-1-oxo-2-buten-1-yl]oxy]olean-12-en-3-yl β-D-glucopyranosiduronic acid | CAS Common Chemistry |
| Heavy Atom Count | 57 | RDKit |
| Hydrogen Bond Acceptors | 13 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 229.73999999999998 Ų | RDKit |
| 229.74 Ų | RDKit | |
| LogP | 3.0305000000000026 | RDKit |
| 3.0305 | RDKit | |
| Molar Refractivity | 203.74759999999932 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8372 | RDKit |
| 0.84 | chempirical lib | |
| Exact Mass | 806.445256792 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 = 806.99 g/mol. Edit any field — others recompute live.
