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Molecule
Hederasaponin B
CAS: 36284-77-2 · C59H96O25
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 36284-77-2
- Molecular Formula
- C59H96O25
- Molecular Mass
- 1205.39 g/mol
Identifiers
CAS Registry Number
36284-77-2
SMILES
C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChI Key
NVSLBOBPSCMMSO-BVLVEXITSA-N
InChI
InChI=1S/C59H96O25/c1-24-34(62)38(66)42(70)49(77-24)82-46-29(21-60)79-48(45(73)41(46)69)76-23-30-37(65)40(68)44(72)51(80-30)84-53(74)59-18-16-54(3,4)20-27(59)26-10-11-32-56(7)14-13-33(55(5,6)31(56)12-15-58(32,9)57(26,8)17-19-59)81-52-47(36(64)28(61)22-75-52)83-50-43(71)39(67)35(63)25(2)78-50/h10,24-25,27-52,60-73H,11-23H2,1-9H3/t24-,25-,27-,28-,29+,30+,31-,32+,33-,34-,35-,36-,37+,38+,39+,40-,41+,42+,43+,44+,45+,46+,47+,48+,49-,50-,51-,52-,56-,57+,58+,59-/m0/s1
Names and Synonyms
- Hederasaponin B Common Name
- Olean-12-en-28-oic acid, 3-[[2-O-(6-deoxy-α-L-mannopyranosyl)-α-L-arabinopyranosyl]oxy]-, O-6-deoxy-α-L-mannopyranosyl-(1→4)-O-β-D-glucopyranosyl-(1→6)-β-D-glucopyranosyl ester, (3β)- Synonym
- Eleutheroside M Synonym
- Hederacoside B Synonym
- Hederasaponin B Synonym
- Hederacolchiside C Synonym
- Tauroside G2 Synonym
- Tauroside St-G2 Synonym
- Glycoside L-G2 Synonym
- Saponin Pl3 Synonym
- Hederagenin B Synonym
- 3-O-α-L-Rhamnopyranosyl-(1→2)-α-L-arabinopyranosyloleanolic acid 28-O-α-L-rhamnopyranosyl-(1→4)-β-D-glucopyranose-(1→6)-β-D-glucopyranoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 1205.39 g/mol | CAS Common Chemistry |
| 1205.3920000000007 g/mol | RDKit | |
| 1205.392 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1OC(COC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O)C45CCC(C)(C)CC5C6=CCC7C8(C)CCC(OC9OCC(O)C(O)C9OC%10OC(C)C(O)C(O)C%10O)C(C)(C)C8CCC7(C)C6(C)CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C59H96O25/c1-24-34(62)38(66)42(70)49(77-24)82-46-29(21-60)79-48(45(73)41(46)69)76-23-30-37(65)40(68)44(72)51(80-30)84-53(74)59-18-16-54(3,4)20-27(59)26-10-11-32-56(7)14-13-33(55(5,6)31(56)12-15-58(32,9)57(26,8)17-19-59)81-52-47(36(64)28(61)22-75-52)83-50-43(71)39(67)35(63)25(2)78-50/h10,24-25,27-52,60-73H,11-23H2,1-9H3/t24-,25-,27-,28-,29+,30+,31-,32+,33-,34-,35-,36-,37+,38+,39+,40-,41+,42+,43+,44+,45+,46+,47+,48+,49-,50-,51-,52-,56-,57+,58+,59-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NVSLBOBPSCMMSO-BVLVEXITSA-N | CAS Common Chemistry |
| Melting Point | 223-226 °C | CAS Common Chemistry |
| Name | Hederasaponin B | CAS Common Chemistry |
| Heavy Atom Count | 84 | RDKit |
| Hydrogen Bond Acceptors | 25 | RDKit |
| Hydrogen Bond Donors | 14 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 392.5900000000001 Ų | RDKit |
| 392.59 Ų | RDKit | |
| LogP | -1.5167999999999877 | RDKit |
| -1.5168 | RDKit | |
| Molar Refractivity | 286.6081999999995 cm³/mol | RDKit |
| Ring Count | 10 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9492 | RDKit |
| 0.95 | chempirical lib | |
| Exact Mass | 1204.624068572 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 1205.39 g/mol. Edit any field — others recompute live.
