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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
Names and Synonyms:
Proscillaridin
Bufa-4,20,22-trienolide, 3-[(6-deoxy-α-L-mannopyranosyl)oxy]-14-hydroxy-, (3β)-
Proscillaridin A
(3β)-3-[(6-Deoxy-α-L-mannopyranosyl)oxy]-14-hydroxybufa-4,20,22-trienolide
Proscillaridin
Talusin
Transvaalin, degluco-
3β-[(6-Deoxy-α-L-mannopyranosyl)oxy]-14-hydroxybufa-4,20,22-trienolide
14-Hydroxy-3β-(rhamnosyloxy)bufa-4,20,22-trienolide
3β-Rhamnosido-14β-hydroxy-Δ4,20,22-bufatrienolide
Desglucotransvaaline
Scillarenin 3β-rhamnoside
Caradrin
Cardion
Carmazon
Herzo Proscillan
Prostosin
Protasin
Purosin-TC
Sandoscill
Scillacrist
Solestril
Simeon
Stellarid
Urgilan
Cardiovite
PSC-801
Coratol
Procilan
Procardin
Tradenal
Proscillan
Wirnesin
Proszine
Talucard
A 32686
Desglucotrnasvaaline
NSC 7521
Proslladin
Identifiers:
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:
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
Key Properties
Melting Point
221 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 530.66 g/mol | CAS Common Chemistry |
| 530.6580000000004 g/mol | RDKit | |
| 530.2879683039998 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 |
| LogP | 3.013800000000002 | RDKit |
| Molar Refractivity | 138.11020000000002 | RDKit |
