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Molecule
Bevirimat
CAS: 174022-42-5 · C36H56O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 174022-42-5
- Molecular Formula
- C36H56O6
- Molecular Mass
- 584.84 g/mol
Identifiers
CAS Registry Number
174022-42-5
SMILES
C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChI Key
YJEJKUQEXFSVCJ-WRFMNRASSA-N
InChI
InChI=1S/C36H56O6/c1-21(2)22-12-17-36(30(40)41)19-18-34(8)23(28(22)36)10-11-25-33(7)15-14-26(42-27(37)20-31(3,4)29(38)39)32(5,6)24(33)13-16-35(25,34)9/h22-26,28H,1,10-20H2,2-9H3,(H,38,39)(H,40,41)/t22-,23+,24-,25+,26-,28+,33-,34+,35+,36-/m0/s1
Names and Synonyms
- Bevirimat Synonym
- Lup-20(29)-en-28-oic acid, 3-(3-carboxy-3-methyl-1-oxobutoxy)-, (3β)- Synonym
- (3β)-3-(3-Carboxy-3-methyl-1-oxobutoxy)lup-20(29)-en-28-oic acid Synonym
- O-(3,3-Dimethylsuccinyl)betulinic acid Synonym
- YK FH312 Synonym
- PA 457 Synonym
- 3-O-(3′,3′-Dimethylsuccinyl)betulinic acid Synonym
- Bevirimat Synonym
- FH 11327 Synonym
- MP 4326 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 584.84 g/mol | CAS Common Chemistry |
| 584.8380000000002 g/mol | RDKit | |
| 584.838 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1CCC2(C)C(CCC3(C)C2CCC4C5C(C(=C)C)CCC5(C(=O)O)CCC43C)C1(C)C)CC(C(=O)O)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C36H56O6/c1-21(2)22-12-17-36(30(40)41)19-18-34(8)23(28(22)36)10-11-25-33(7)15-14-26(42-27(37)20-31(3,4)29(38)39)32(5,6)24(33)13-16-35(25,34)9/h22-26,28H,1,10-20H2,2-9H3,(H,38,39)(H,40,41)/t22-,23+,24-,25+,26-,28+,33-,34+,35+,36-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YJEJKUQEXFSVCJ-WRFMNRASSA-N | CAS Common Chemistry |
| Name | Bevirimat | CAS Common Chemistry |
| Heavy Atom Count | 42 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 100.9 Ų | RDKit |
| LogP | 8.141300000000008 | RDKit |
| 8.1413 | RDKit | |
| Molar Refractivity | 162.5185999999997 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8611 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 584.4076895119999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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100
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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.
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MW = 584.84 g/mol. Edit any field — others recompute live.
