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Pachymic Acid
CAS: 29070-92-6 | C33H52O5
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
29070-92-6
Molecular Formula:
C33H52O5
Molecular Mass:
528.77 g/mol
Names and Synonyms:
Pachymic Acid
Lanost-8-en-21-oic acid, 3-(acetyloxy)-16-hydroxy-24-methylene-, (3β,16α)-
Lanost-8-en-21-oic acid, 3β,16α-dihydroxy-24-methylene-, 3-acetate
Eburica-8,24(28)-dien-21-oic acid, 3β,16α-dihydroxy-, 3-acetate
(3β,16α)-3-(Acetyloxy)-16-hydroxy-24-methylenelanost-8-en-21-oic acid
Pachymic acid
3-O-Acetyltumulosic acid
NSC 244427
Identifiers:
SMILES:
C=C(CC[C@@H](C(=O)O)[C@H]1[C@H](O)C[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]1CC3)C(C)C
InChI:
InChI=1S/C33H52O5/c1-19(2)20(3)10-11-22(29(36)37)28-25(35)18-33(9)24-12-13-26-30(5,6)27(38-21(4)34)15-16-31(26,7)23(24)14-17-32(28,33)8/h19,22,25-28,35H,3,10-18H2,1-2,4-9H3,(H,36,37)/t22-,25-,26+,27+,28+,31-,32-,33+/m1/s1
Key Properties
Melting Point
300 °C @ Solvent: Methanol, Acetone
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
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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 | 528.77 g/mol | CAS Common Chemistry |
| 528.7740000000003 g/mol | RDKit | |
| 528.3814747639999 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pachymic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(OC1CCC2(C3=C(CCC2C1(C)C)C4(C)CC(O)C(C(C(=O)O)CCC(=C)C(C)C)C4(C)CC3)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C33H52O5/c1-19(2)20(3)10-11-22(29(36)37)28-25(35)18-33(9)24-12-13-26-30(5,6)27(38-21(4)34)15-16-31(26,7)23(24)14-17-32(28,33)8/h19,22,25-28,35H,3,10-18H2,1-2,4-9H3,(H,36,37)/t22-,25-,26+,27+,28+,31-,32-,33+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VDYCLYGKCGVBHN-DRCQUEPLSA-N | CAS Common Chemistry |
| Melting Point | 300 °C @ Solvent: Methanol, Acetone | CAS Common Chemistry |
| Name | Pachymic acid | CAS Common Chemistry |
| Heavy Atom Count | 38 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 83.83000000000001 Ų | RDKit |
| LogP | 7.331400000000009 | RDKit |
| Molar Refractivity | 150.3255999999998 | RDKit |
