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Wilforlide A
CAS: 84104-71-2 | C30H46O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
84104-71-2
Molecular Formula:
C30H46O3
Molecular Mass:
454.70 g/mol
Names and Synonyms:
Wilforlide A
Olean-12-en-29-oic acid, 3,22-dihydroxy-, γ-lactone, (3β,20α,22α)-
4,2-(Epoxymethano)picene, olean-12-en-29-oic acid deriv.
Wilforlide A
Abruslactone A
Regelide
(-)-Abruslactone A
Identifiers:
SMILES:
CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3CC=C4[C@@H]5C[C@@]6(C)C[C@H](OC6=O)[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChI:
InChI=1S/C30H46O3/c1-25(2)20-10-13-30(7)21(28(20,5)12-11-22(25)31)9-8-18-19-16-26(3)17-23(33-24(26)32)27(19,4)14-15-29(18,30)6/h8,19-23,31H,9-17H2,1-7H3/t19-,20-,21+,22-,23-,26-,27+,28-,29+,30+/m0/s1
Key Properties
Melting Point
318-320 °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 | 454.70 g/mol | CAS Common Chemistry |
| 454.69500000000033 g/mol | RDKit | |
| 454.34469533199996 g/mol | RDKit | |
| Canonical SMILES | O=C1OC2CC1(C)CC3C4=CCC5C6(C)CCC(O)C(C)(C)C6CCC5(C)C4(C)CCC23C | CAS Common Chemistry |
| InChI | InChI=1S/C30H46O3/c1-25(2)20-10-13-30(7)21(28(20,5)12-11-22(25)31)9-8-18-19-16-26(3)17-23(33-24(26)32)27(19,4)14-15-29(18,30)6/h8,19-23,31H,9-17H2,1-7H3/t19-,20-,21+,22-,23-,26-,27+,28-,29+,30+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HHQJBWYXBWOFJY-YLXTXNMFSA-N | CAS Common Chemistry |
| Melting Point | 318-320 °C | CAS Common Chemistry |
| Name | Wilforlide A | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 6.684300000000008 | RDKit |
| Molar Refractivity | 130.30880000000008 | RDKit |
