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Molecule
Esculentoside A
CAS: 65497-07-6 · C42H66O16
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 65497-07-6
- Molecular Formula
- C42H66O16
- Molecular Mass
- 826.97 g/mol
Identifiers
CAS Registry Number
65497-07-6
SMILES
COC(=O)[C@@]1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6OC[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
InChI Key
ZMXKPCHQLHYTHY-OWRBLJEPSA-N
InChI
InChI=1S/C42H66O16/c1-37(36(53)54-6)11-13-42(35(51)52)14-12-40(4)20(21(42)15-37)7-8-26-38(2)16-22(45)32(39(3,19-44)25(38)9-10-41(26,40)5)58-33-30(49)28(47)24(18-55-33)57-34-31(50)29(48)27(46)23(17-43)56-34/h7,21-34,43-50H,8-19H2,1-6H3,(H,51,52)/t21-,22-,23+,24+,25+,26+,27+,28-,29-,30+,31+,32-,33-,34-,37-,38-,39-,40+,41+,42-/m0/s1
Names and Synonyms
- Esculentoside A Synonym
- Olean-12-ene-28,29-dioic acid, 3-[(4-O-β-D-glucopyranosyl-β-D-xylopyranosyl)oxy]-2,23-dihydroxy-, 29-methyl ester, (2β,3β,4α,20β)- Synonym
- Phytolaccoside E Synonym
- Phytolaccasaponin E Synonym
- Esculentoside A Synonym
- Phytolaccagenin, 3-(4-O-β-D-glucopyranosyl-β-D-xylopyranoside) Synonym
- 3-O-(4-O-β-D-Glucopyranosyl-β-D-xylopyranosyl)phytolaccagenin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 826.97 g/mol | CAS Common Chemistry |
| 826.9740000000004 g/mol | RDKit | |
| 826.974 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C12CCC(C(=O)OC)(C)CC2C3=CCC4C5(C)CC(O)C(OC6OCC(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(C)(CO)C5CCC4(C)C3(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C42H66O16/c1-37(36(53)54-6)11-13-42(35(51)52)14-12-40(4)20(21(42)15-37)7-8-26-38(2)16-22(45)32(39(3,19-44)25(38)9-10-41(26,40)5)58-33-30(49)28(47)24(18-55-33)57-34-31(50)29(48)27(46)23(17-43)56-34/h7,21-34,43-50H,8-19H2,1-6H3,(H,51,52)/t21-,22-,23+,24+,25+,26+,27+,28-,29-,30+,31+,32-,33-,34-,37-,38-,39-,40+,41+,42-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZMXKPCHQLHYTHY-OWRBLJEPSA-N | CAS Common Chemistry |
| Name | Esculentoside A | CAS Common Chemistry |
| Heavy Atom Count | 58 | RDKit |
| Hydrogen Bond Acceptors | 15 | RDKit |
| Hydrogen Bond Donors | 9 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 262.35999999999996 Ų | RDKit |
| 262.36 Ų | RDKit | |
| LogP | 0.617400000000004 | RDKit |
| 0.6174 | RDKit | |
| Molar Refractivity | 201.0851999999994 cm³/mol | RDKit |
| Ring Count | 7 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9048 | RDKit |
| 0.9 | chempirical lib | |
| Exact Mass | 826.435086032 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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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 = 826.97 g/mol. Edit any field — others recompute live.
