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Tenuifolin
CAS: 20183-47-5 | C36H56O12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20183-47-5
Molecular Formula:
C36H56O12
Molecular Mass:
680.83 g/mol
Names and Synonyms:
Tenuifolin
Olean-12-ene-23,28-dioic acid, 3-(β-D-glucopyranosyloxy)-2,27-dihydroxy-, (2β,3β,4α)-
Olean-12-ene-23,28-dioic acid, 3β-(β-D-glucopyranosyloxy)-2β,27-dihydroxy-
Glucopyranoside, 2β,3β,27-trihydroxyolean-12-ene-23,28-dioic acid-3, β-D-
(2β,3β,4α)-3-(β-D-Glucopyranosyloxy)-2,27-dihydroxyolean-12-ene-23,28-dioic acid
Tenuifolin
Presenegenin-3-O-glucoside
Tenuifoline
Identifiers:
SMILES:
CC1(C)CC[C@]2(C(=O)O)CC[C@]3(CO)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2C1
InChI:
InChI=1S/C36H56O12/c1-31(2)10-11-35(30(45)46)12-13-36(17-38)18(19(35)14-31)6-7-22-32(3)15-20(39)27(34(5,29(43)44)23(32)8-9-33(22,36)4)48-28-26(42)25(41)24(40)21(16-37)47-28/h6,19-28,37-42H,7-17H2,1-5H3,(H,43,44)(H,45,46)/t19-,20-,21+,22+,23+,24+,25-,26+,27-,28-,32+,33+,34-,35-,36-/m0/s1
Key Properties
Melting Point
201-204 °C @ Solvent: Methanol
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 | 680.83 g/mol | CAS Common Chemistry |
| 680.8319999999999 g/mol | RDKit | |
| 680.3771772319998 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C12CCC(C)(C)CC2C3=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(O)C6O)C(C(=O)O)(C)C5CCC4(C)C3(CO)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C36H56O12/c1-31(2)10-11-35(30(45)46)12-13-36(17-38)18(19(35)14-31)6-7-22-32(3)15-20(39)27(34(5,29(43)44)23(32)8-9-33(22,36)4)48-28-26(42)25(41)24(40)21(16-37)47-28/h6,19-28,37-42H,7-17H2,1-5H3,(H,43,44)(H,45,46)/t19-,20-,21+,22+,23+,24+,25-,26+,27-,28-,32+,33+,34-,35-,36-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DBJLNNAUDGIUAE-YGIRLYIESA-N | CAS Common Chemistry |
| Melting Point | 201-204 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | Tenuifolin | CAS Common Chemistry |
| Heavy Atom Count | 48 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 214.43999999999997 Ų | RDKit |
| LogP | 2.0657 | RDKit |
| Molar Refractivity | 170.07839999999973 | RDKit |
