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Molecule
Pachymic Acid
CAS: 29070-92-6 · C33H52O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 29070-92-6
- Molecular Formula
- C33H52O5
- Molecular Mass
- 528.77 g/mol
Identifiers
CAS Registry Number
29070-92-6
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 Key
VDYCLYGKCGVBHN-DRCQUEPLSA-N
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
Names and Synonyms
- Pachymic Acid Common Name
- Lanost-8-en-21-oic acid, 3-(acetyloxy)-16-hydroxy-24-methylene-, (3β,16α)- Synonym
- Lanost-8-en-21-oic acid, 3β,16α-dihydroxy-24-methylene-, 3-acetate Synonym
- Eburica-8,24(28)-dien-21-oic acid, 3β,16α-dihydroxy-, 3-acetate Synonym
- (3β,16α)-3-(Acetyloxy)-16-hydroxy-24-methylenelanost-8-en-21-oic acid Synonym
- Pachymic acid Synonym
- 3-O-Acetyltumulosic acid Synonym
- NSC 244427 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 528.77 g/mol | CAS Common Chemistry |
| 528.7740000000003 g/mol | RDKit | |
| 528.774 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 |
| 83.83 Ų | RDKit | |
| LogP | 7.331400000000009 | RDKit |
| 7.3314 | RDKit | |
| Molar Refractivity | 150.3255999999998 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8182 | RDKit |
| 0.82 | chempirical lib | |
| Exact Mass | 528.3814747639999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 528.77 g/mol. Edit any field — others recompute live.
