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Molecule
Α-Hederin
CAS: 27013-91-8 · C41H66O12
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 27013-91-8
- Molecular Formula
- C41H66O12
- Molecular Mass
- 750.97 g/mol
Identifiers
CAS Registry Number
27013-91-8
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)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
KEOITPILCOILGM-LLJOFIFVSA-N
InChI
InChI=1S/C41H66O12/c1-21-28(44)30(46)31(47)33(51-21)53-32-29(45)24(43)19-50-34(32)52-27-11-12-37(4)25(38(27,5)20-42)10-13-40(7)26(37)9-8-22-23-18-36(2,3)14-16-41(23,35(48)49)17-15-39(22,40)6/h8,21,23-34,42-47H,9-20H2,1-7H3,(H,48,49)/t21-,23-,24-,25+,26+,27-,28-,29-,30+,31+,32+,33-,34-,37-,38-,39+,40+,41-/m0/s1
Names and Synonyms
- Α-Hederin Common Name
- Olean-12-en-28-oic acid, 3-[[2-O-(6-deoxy-α-L-mannopyranosyl)-α-L-arabinopyranosyl]oxy]-23-hydroxy-, (3β,4α)- Synonym
- α-Hederin Synonym
- (3β,4α)-3-[[2-O-(6-Deoxy-α-L-mannopyranosyl)-α-L-arabinopyranosyl]oxy]-23-hydroxyolean-12-en-28-oic acid Synonym
- Helixin Synonym
- Sapindoside A Synonym
- Hederagenin 3-O-α-L-rhamnopyranosyl-(1 → 2)-α-L-arabinopyranoside Synonym
- Akebia saponin PD Synonym
- Prosapogenin CP3b Synonym
- Kizuta saponin K6 Synonym
- Nepalin 2 Synonym
- Tauroside E Synonym
- Kalopanaxsaponin A Synonym
- Pulsatilla saponin A Synonym
- Hederoside C Synonym
- Koronaroside A Synonym
- Akeboside Stc Synonym
- Glycoside L-E1 Synonym
- Dipsacoside A Synonym
- Dipsacobioside Synonym
- (+)-Dipsacobioside Synonym
- Cephalaroside C Synonym
- NSC 106553 Synonym
- 23-Hydroxy-3β-[(O-α-L-rhamnopyranosyl-(1→2)-α-L-arabinopyranosyl)oxy]olean-12-en-28-oic acid Synonym
- 3-O-α-L-Rhamnopyranosyl-(1→2)-α-L-arabinopyranosylhederagenin Synonym
- Dipsacus saponin L Synonym
- Pulchinenoside BD Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 750.97 g/mol | CAS Common Chemistry |
| 750.9670000000006 g/mol | RDKit | |
| 750.967 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C12CCC(C)(C)CC2C3=CCC4C5(C)CCC(OC6OCC(O)C(O)C6OC7OC(C)C(O)C(O)C7O)C(C)(CO)C5CCC4(C)C3(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C41H66O12/c1-21-28(44)30(46)31(47)33(51-21)53-32-29(45)24(43)19-50-34(32)52-27-11-12-37(4)25(38(27,5)20-42)10-13-40(7)26(37)9-8-22-23-18-36(2,3)14-16-41(23,35(48)49)17-15-39(22,40)6/h8,21,23-34,42-47H,9-20H2,1-7H3,(H,48,49)/t21-,23-,24-,25+,26+,27-,28-,29-,30+,31+,32+,33-,34-,37-,38-,39+,40+,41-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KEOITPILCOILGM-LLJOFIFVSA-N | CAS Common Chemistry |
| Melting Point | 334-335 °C | CAS Common Chemistry |
| Name | α-Hederin | CAS Common Chemistry |
| Heavy Atom Count | 53 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 195.6 Ų | RDKit |
| LogP | 3.5211000000000037 | RDKit |
| 3.5211 | RDKit | |
| Molar Refractivity | 191.94159999999948 cm³/mol | RDKit |
| Ring Count | 7 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9268 | RDKit |
| 0.93 | chempirical lib | |
| Exact Mass | 750.4554275520002 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 = 750.97 g/mol. Edit any field — others recompute live.
