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Quillaic Acid
CAS: 631-01-6 | C30H46O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
631-01-6
Molecular Formula:
C30H46O5
Molecular Mass:
486.69 g/mol
Names and Synonyms:
Quillaic Acid
Olean-12-en-28-oic acid, 3,16-dihydroxy-23-oxo-, (3β,4α,16α)-
Olean-12-en-28-oic acid, 3β,16α-dihydroxy-23-oxo-
(3β,4α,16α)-3,16-Dihydroxy-23-oxoolean-12-en-28-oic acid
Quillaic acid
Quillaja sapogenin
Identifiers:
SMILES:
CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C=O)[C@@H]5CC[C@]43C)[C@@H]2C1
InChI:
InChI=1S/C30H46O5/c1-25(2)13-14-30(24(34)35)19(15-25)18-7-8-21-26(3)11-10-22(32)27(4,17-31)20(26)9-12-28(21,5)29(18,6)16-23(30)33/h7,17,19-23,32-33H,8-16H2,1-6H3,(H,34,35)/t19-,20+,21+,22-,23+,26-,27-,28+,29+,30+/m0/s1
Key Properties
Melting Point
294 °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 | 486.69 g/mol | CAS Common Chemistry |
| 486.6930000000004 g/mol | RDKit | |
| 486.3345245719999 g/mol | RDKit | |
| Canonical SMILES | O=CC1(C)C(O)CCC2(C)C1CCC3(C)C2CC=C4C5CC(C)(C)CCC5(C(=O)O)C(O)CC43C | CAS Common Chemistry |
| InChI | InChI=1S/C30H46O5/c1-25(2)13-14-30(24(34)35)19(15-25)18-7-8-21-26(3)11-10-22(32)27(4,17-31)20(26)9-12-28(21,5)29(18,6)16-23(30)33/h7,17,19-23,32-33H,8-16H2,1-6H3,(H,34,35)/t19-,20+,21+,22-,23+,26-,27-,28+,29+,30+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MQUFAARYGOUYEV-UAWZMHPWSA-N | CAS Common Chemistry |
| Melting Point | 294 °C | CAS Common Chemistry |
| Name | Quillaic acid | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 94.83000000000001 Ų | RDKit |
| LogP | 5.383400000000005 | RDKit |
| Molar Refractivity | 134.4614 | RDKit |
