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Molecule
Hederacoside C
CAS: 14216-03-6 · C59H96O26
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14216-03-6
- Molecular Formula
- C59H96O26
- Molecular Mass
- 1221.39 g/mol
Identifiers
CAS Registry Number
14216-03-6
SMILES
C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChI Key
RYHDIBJJJRNDSX-MCGLQMIESA-N
InChI
InChI=1S/C59H96O26/c1-24-34(63)38(67)42(71)49(78-24)83-46-29(20-60)80-48(45(74)41(46)70)77-22-30-37(66)40(69)44(73)51(81-30)85-53(75)59-17-15-54(3,4)19-27(59)26-9-10-32-55(5)13-12-33(56(6,23-61)31(55)11-14-58(32,8)57(26,7)16-18-59)82-52-47(36(65)28(62)21-76-52)84-50-43(72)39(68)35(64)25(2)79-50/h9,24-25,27-52,60-74H,10-23H2,1-8H3/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-,55-,56-,57+,58+,59-/m0/s1
Names and Synonyms
- Hederacoside C Common Name
- Olean-12-en-28-oic acid, 3-[[2-O-(6-deoxy-α-L-mannopyranosyl)-α-L-arabinopyranosyl]oxy]-23-hydroxy-, O-6-deoxy-α-L-mannopyranosyl-(1→4)-O-β-D-glucopyranosyl-(1→6)-β-D-glucopyranosyl ester, (3β,4α)- Synonym
- Glucopyranose, O-6-deoxy-α-L-mannopyranosyl-(1→4)-O-β-D-glucopyranosyl-(1→6)-, 1-ester with 3β-[[2-O-(6-deoxy-α-L-mannopyranosyl)-α-L-arabinopyranosyl]oxy]-23-hydroxyolean-12-en-28-oic acid, β-D- Synonym
- Akebia saponin PK Synonym
- Kizuta saponin K12 Synonym
- Hederacoside C Synonym
- Kalopanaxsaponin B Synonym
- Pulsatilla saponin F Synonym
- Saponin K12 Synonym
- Hederoside H1 Synonym
- Koronaroside B Synonym
- Tauroside St-H2 Synonym
- Akeboside Sth Synonym
- Glycoside L-H2 Synonym
- Tauroside H2 Synonym
- Saponin PK Synonym
- Pericarsaponin Pk Synonym
- Hederasaponin C Synonym
- Hederagenin 3-O-α-L-rhamnopyranosyl(1→2)-α-L-arabinopyranosyl-28-O-α-L-rhamnopyranosyl(1→4)-β-D-glucopyranosyl(1→6)-β-D-glucopyranoside Synonym
- 23-Hydroxy-3β-[(O-α-L-rhamnopyranosyl-(1→2)-α-L-arabinopyranosyl)oxy]olean-12-en-28-oic acid O-α-L-rhamnopyranosyl-(1→4)-O-β-D-glucopyranosyl-(1→6)-β-D-glucopyranosyl ester Synonym
- 3-O-α-L-Rhamnopyranosyl-(1→2)-α-L-arabinopyranosylhederagenin 28-O-α-L-rhamnopyranosyl-(1→4)-β-D-glucopyranosyl-(1→6)-β-D-glucopyranoside Synonym
- Pulchinenoside B5 Synonym
- Clematangoside A Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 1221.39 g/mol | CAS Common Chemistry |
| 1221.3910000000012 g/mol | RDKit | |
| 1221.391 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)(CO)C8CCC7(C)C6(C)CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C59H96O26/c1-24-34(63)38(67)42(71)49(78-24)83-46-29(20-60)80-48(45(74)41(46)70)77-22-30-37(66)40(69)44(73)51(81-30)85-53(75)59-17-15-54(3,4)19-27(59)26-9-10-32-55(5)13-12-33(56(6,23-61)31(55)11-14-58(32,8)57(26,7)16-18-59)82-52-47(36(65)28(62)21-76-52)84-50-43(72)39(68)35(64)25(2)79-50/h9,24-25,27-52,60-74H,10-23H2,1-8H3/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-,55-,56-,57+,58+,59-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RYHDIBJJJRNDSX-MCGLQMIESA-N | CAS Common Chemistry |
| Melting Point | 225-228 °C | CAS Common Chemistry |
| Name | Hederacoside C | CAS Common Chemistry |
| Heavy Atom Count | 85 | RDKit |
| Hydrogen Bond Acceptors | 26 | RDKit |
| Hydrogen Bond Donors | 15 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 412.8200000000001 Ų | RDKit |
| 412.82 Ų | RDKit | |
| LogP | -2.5443999999999893 | RDKit |
| -2.5444 | RDKit | |
| Molar Refractivity | 288.0199999999994 cm³/mol | RDKit |
| Ring Count | 10 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9492 | RDKit |
| 0.95 | chempirical lib | |
| Exact Mass | 1220.6189831919999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 1221.39 g/mol. Edit any field — others recompute live.
