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Molecule
Proscillaridin
CAS: 466-06-8 · C30H42O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 466-06-8
- Molecular Formula
- C30H42O8
- Molecular Mass
- 530.66 g/mol
Identifiers
CAS Registry Number
466-06-8
SMILES
C[C@@H]1O[C@@H](O[C@@H]2C=C3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]45O)[C@@]3(C)CC2)[C@H](O)[C@H](O)[C@H]1O
InChI Key
MYEJFUXQJGHEQK-ALRJYLEOSA-N
InChI
InChI=1S/C30H42O8/c1-16-24(32)25(33)26(34)27(37-16)38-19-8-11-28(2)18(14-19)5-6-22-21(28)9-12-29(3)20(10-13-30(22,29)35)17-4-7-23(31)36-15-17/h4,7,14-16,19-22,24-27,32-35H,5-6,8-13H2,1-3H3/t16-,19-,20+,21-,22+,24-,25+,26+,27-,28-,29+,30-/m0/s1
Names and Synonyms
- Proscillaridin Common Name
- Bufa-4,20,22-trienolide, 3-[(6-deoxy-α-L-mannopyranosyl)oxy]-14-hydroxy-, (3β)- Synonym
- Proscillaridin A Synonym
- (3β)-3-[(6-Deoxy-α-L-mannopyranosyl)oxy]-14-hydroxybufa-4,20,22-trienolide Synonym
- Proscillaridin Synonym
- Talusin Synonym
- Transvaalin, degluco- Synonym
- 3β-[(6-Deoxy-α-L-mannopyranosyl)oxy]-14-hydroxybufa-4,20,22-trienolide Synonym
- 14-Hydroxy-3β-(rhamnosyloxy)bufa-4,20,22-trienolide Synonym
- 3β-Rhamnosido-14β-hydroxy-Δ4,20,22-bufatrienolide Synonym
- Desglucotransvaaline Synonym
- Scillarenin 3β-rhamnoside Synonym
- Caradrin Synonym
- Cardion Synonym
- Carmazon Synonym
- Herzo Proscillan Synonym
- Prostosin Synonym
- Protasin Synonym
- Purosin-TC Synonym
- Sandoscill Synonym
- Scillacrist Synonym
- Solestril Synonym
- Simeon Synonym
- Stellarid Synonym
- Urgilan Synonym
- Cardiovite Synonym
- PSC-801 Synonym
- Coratol Synonym
- Procilan Synonym
- Procardin Synonym
- Tradenal Synonym
- Proscillan Synonym
- Wirnesin Synonym
- Proszine Synonym
- Talucard Synonym
- A 32686 Synonym
- Desglucotrnasvaaline Synonym
- NSC 7521 Synonym
- Proslladin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 530.66 g/mol | CAS Common Chemistry |
| 530.6580000000004 g/mol | RDKit | |
| 530.658 g/mol | RDKit | |
| Canonical SMILES | O=C1OC=C(C=C1)C2CCC3(O)C4CCC5=CC(OC6OC(C)C(O)C(O)C6O)CCC5(C)C4CCC23C | CAS Common Chemistry |
| InChI | InChI=1S/C30H42O8/c1-16-24(32)25(33)26(34)27(37-16)38-19-8-11-28(2)18(14-19)5-6-22-21(28)9-12-29(3)20(10-13-30(22,29)35)17-4-7-23(31)36-15-17/h4,7,14-16,19-22,24-27,32-35H,5-6,8-13H2,1-3H3/t16-,19-,20+,21-,22+,24-,25+,26+,27-,28-,29+,30-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MYEJFUXQJGHEQK-ALRJYLEOSA-N | CAS Common Chemistry |
| Melting Point | 221 °C | CAS Common Chemistry |
| Name | Proscillaridin | CAS Common Chemistry |
| Heavy Atom Count | 38 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 129.59 Ų | RDKit |
| 125.68 Ų | chempirical lib | |
| LogP | 3.013800000000002 | RDKit |
| 3.0138 | RDKit | |
| Molar Refractivity | 138.11020000000002 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7667 | RDKit |
| 0.77 | chempirical lib | |
| Exact Mass | 530.2879683039998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 530.66 g/mol. Edit any field — others recompute live.
