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Molecule
Kajiichigoside F1
CAS: 95298-47-8 · C36H58O10
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 95298-47-8
- Molecular Formula
- C36H58O10
- Molecular Mass
- 650.85 g/mol
Identifiers
CAS Registry Number
95298-47-8
SMILES
C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O
InChI Key
MLKQAGPAYHTNQQ-FUZXVMJXSA-N
InChI
InChI=1S/C36H58O10/c1-18-10-13-36(30(43)46-29-26(41)25(40)24(39)21(17-37)45-29)15-14-33(5)19(27(36)35(18,7)44)8-9-23-32(4)16-20(38)28(42)31(2,3)22(32)11-12-34(23,33)6/h8,18,20-29,37-42,44H,9-17H2,1-7H3/t18-,20-,21-,22+,23-,24-,25+,26-,27-,28-,29+,32+,33-,34-,35-,36+/m1/s1
Names and Synonyms
- Kajiichigoside F1 Common Name
- Urs-12-en-28-oic acid, 2,3,19-trihydroxy-, β-D-glucopyranosyl ester, (2α,3α)- Synonym
- Kajiichigoside F1 Synonym
- 2α,3α,19α-Trihydroxylurs-12-en-28-oic acid-28-O-β-D-glucopyranoside Synonym
- 2α,3α,19α-Trihydroxyurs-12-en-28-oic acid ester glucoside Synonym
- Euscaphic acid 28-O-β-D-glucopyranoside Synonym
- 28-O-β-D-Glucopyranosyleuscaphic acid Synonym
- 2α,3α,19α-Trihydroxyurs-12-en-28-oic acid 28-D-glucopyranoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 650.85 g/mol | CAS Common Chemistry |
| 650.8500000000001 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1OC(CO)C(O)C(O)C1O)C23CCC(C)C(O)(C)C3C4=CCC5C6(C)CC(O)C(O)C(C)(C)C6CCC5(C)C4(C)CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C36H58O10/c1-18-10-13-36(30(43)46-29-26(41)25(40)24(39)21(17-37)45-29)15-14-33(5)19(27(36)35(18,7)44)8-9-23-32(4)16-20(38)28(42)31(2,3)22(32)11-12-34(23,33)6/h8,18,20-29,37-42,44H,9-17H2,1-7H3/t18-,20-,21-,22+,23-,24-,25+,26-,27-,28-,29+,32+,33-,34-,35-,36+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MLKQAGPAYHTNQQ-FUZXVMJXSA-N | CAS Common Chemistry |
| Melting Point | 230-232 °C @ Solvent: Chloroform, Methanol | CAS Common Chemistry |
| Name | Kajiichigoside F1 | CAS Common Chemistry |
| Heavy Atom Count | 46 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 177.14 Ų | RDKit |
| LogP | 2.4336999999999995 | RDKit |
| 2.4337 | RDKit | |
| Molar Refractivity | 167.68459999999965 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9167 | RDKit |
| 0.92 | chempirical lib | |
| Exact Mass | 650.402998056 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| 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 = 650.85 g/mol. Edit any field — others recompute live.
