Back to Search
Acetyl-Β-Boswellic Acid
CAS: 5968-70-7 | C32H50O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5968-70-7
Molecular Formula:
C32H50O4
Molecular Mass:
498.75 g/mol
Names and Synonyms:
Acetyl-Β-Boswellic Acid
Urs-12-en-23-oic acid, 3-(acetyloxy)-, (3α,4β)-
Urs-12-en-24-oic acid, 3α-hydroxy-, acetate
(3α,4β)-3-(Acetyloxy)urs-12-en-23-oic acid
β-Boswellic acid acetate
Acetyl-β-boswellic acid
3α-Acetoxyurs-12-en-24-oic acid
3-Acetyl-β-boswellic acid
3α-Acetyl-β-boswellic acid
3-O-Acetyl-β-boswellic acid
Identifiers:
SMILES:
CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]23C)[C@@]1(C)C(=O)O
InChI:
InChI=1S/C32H50O4/c1-19-11-14-28(4)17-18-30(6)22(26(28)20(19)2)9-10-23-29(5)15-13-25(36-21(3)33)32(8,27(34)35)24(29)12-16-31(23,30)7/h9,19-20,23-26H,10-18H2,1-8H3,(H,34,35)/t19-,20+,23-,24-,25-,26+,28-,29-,30-,31-,32-/m1/s1
Key Properties
Melting Point
271 °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 | 498.75 g/mol | CAS Common Chemistry |
| 498.7480000000004 g/mol | RDKit | |
| 498.37091007999993 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1CCC2(C)C(CCC3(C)C2CC=C4C5C(C)C(C)CCC5(C)CCC43C)C1(C(=O)O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C32H50O4/c1-19-11-14-28(4)17-18-30(6)22(26(28)20(19)2)9-10-23-29(5)15-13-25(36-21(3)33)32(8,27(34)35)24(29)12-16-31(23,30)7/h9,19-20,23-26H,10-18H2,1-8H3,(H,34,35)/t19-,20+,23-,24-,25-,26+,28-,29-,30-,31-,32-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YJBVHJIKNLBFDX-MQURJEHKSA-N | CAS Common Chemistry |
| Melting Point | 271 °C | CAS Common Chemistry |
| Name | Acetyl-β-boswellic acid | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.60000000000001 Ų | RDKit |
| LogP | 7.660300000000008 | RDKit |
| Molar Refractivity | 142.15879999999996 | RDKit |
