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Soyasapogenol B
CAS: 595-15-3 | C30H50O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
595-15-3
Molecular Formula:
C30H50O3
Molecular Mass:
458.73 g/mol
Names and Synonyms:
Soyasapogenol B
Olean-12-ene-3,22,23-triol, (3β,4β,22β)-
Olean-12-ene-3β,22β,24-triol
Soyasapogenol B
(3β,4β,22β)-Olean-12-ene-3,22,23-triol
3β,22β,24-Trihydroxyolean-12-ene
Soyasapogenin B
Olean-12-en-3β,22β,24-triol
Soyasapogenol I
Identifiers:
SMILES:
CC1(C)C[C@@H](O)[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
InChI:
InChI=1S/C30H50O3/c1-25(2)16-20-19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-30(22,7)29(19,6)15-14-26(20,3)24(33)17-25/h8,20-24,31-33H,9-18H2,1-7H3/t20-,21+,22+,23-,24+,26+,27-,28+,29+,30+/m0/s1
Key Properties
Melting Point
259-260 °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 | 458.73 g/mol | CAS Common Chemistry |
| 458.7270000000003 g/mol | RDKit | |
| 458.37599545999996 g/mol | RDKit | |
| Canonical SMILES | OCC1(C)C(O)CCC2(C)C3CC=C4C5CC(C)(C)CC(O)C5(C)CCC4(C)C3(C)CCC12 | CAS Common Chemistry |
| InChI | InChI=1S/C30H50O3/c1-25(2)16-20-19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-30(22,7)29(19,6)15-14-26(20,3)24(33)17-25/h8,20-24,31-33H,9-18H2,1-7H3/t20-,21+,22+,23-,24+,26+,27-,28+,29+,30+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YOQAQNKGFOLRGT-UXXABWCISA-N | CAS Common Chemistry |
| Melting Point | 259-260 °C | CAS Common Chemistry |
| Name | Soyasapogenol B | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 60.69 Ų | RDKit |
| LogP | 6.112100000000009 | RDKit |
| Molar Refractivity | 133.52140000000003 | RDKit |
