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Madecassic Acid
CAS: 18449-41-7 | C30H48O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
18449-41-7
Molecular Formula:
C30H48O6
Molecular Mass:
504.71 g/mol
Names and Synonyms:
Madecassic Acid
Urs-12-en-28-oic acid, 2,3,6,23-tetrahydroxy-, (2α,3β,4α,6β)-
Urs-12-en-28-oic acid, 2α,3β,6β,23-tetrahydroxy-
Brahmic acid
(2α,3β,4α,6β)-2,3,6,23-Tetrahydroxyurs-12-en-28-oic acid
2α,3β,6β,23-Tetrahydroxy-urs-12-en-28-oic acid
Madecassic acid
6β-Hydroxyasiatic acid
NSC 88135
CID 12073158
Identifiers:
SMILES:
C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@]43C)[C@H]12
InChI:
InChI=1S/C30H48O6/c1-16-9-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)/t16-,17+,19-,20-,21-,22+,23-,24+,26-,27+,28-,29-,30+/m1/s1
Key Properties
Melting Point
265-268 °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 | 504.71 g/mol | CAS Common Chemistry |
| 504.70800000000025 g/mol | RDKit | |
| 504.3450892559999 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C12CCC(C)C(C)C2C3=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC4(C)C3(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C30H48O6/c1-16-9-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)/t16-,17+,19-,20-,21-,22+,23-,24+,26-,27+,28-,29-,30+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PRAUVHZJPXOEIF-AOLYGAPISA-N | CAS Common Chemistry |
| Melting Point | 265-268 °C | CAS Common Chemistry |
| Name | Madecassic acid | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 118.22000000000001 Ų | RDKit |
| LogP | 4.003500000000003 | RDKit |
| Molar Refractivity | 136.803 | RDKit |
