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Molecule
Lupine ketene
CAS: 1617-70-5 · C30H48O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1617-70-5
- Molecular Formula
- C30H48O
- Molecular Mass
- 424.71 g/mol
Identifiers
CAS Registry Number
1617-70-5
SMILES
C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChI Key
GRBHNQFQFHLCHO-BHMAJAPKSA-N
InChI
InChI=1S/C30H48O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-23,25H,1,9-18H2,2-8H3/t20-,21+,22-,23+,25+,27+,28-,29+,30+/m0/s1
Names and Synonyms
- Lupine ketene Synonym
- Lupenone Synonym
- Lup-20(29)-en-3-one Synonym
- Lupenone Synonym
- Lup-20(30)-en-3-one Synonym
- 9H-Cyclopenta[a]chrysene, lup-20(29)-en-3-one deriv. Synonym
- NSC 281807 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 424.71 g/mol | CAS Common Chemistry |
| 424.7130000000003 g/mol | RDKit | |
| 424.713 g/mol | RDKit | |
| Density | 1.12 g/cm³ | CAS Common Chemistry |
| 1.115 g/cm3 @ 18 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C1CCC2(C)C(CCC3(C)C2CCC4C5C(C(=C)C)CCC5(C)CCC43C)C1(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C30H48O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-23,25H,1,9-18H2,2-8H3/t20-,21+,22-,23+,25+,27+,28-,29+,30+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GRBHNQFQFHLCHO-BHMAJAPKSA-N | CAS Common Chemistry |
| Melting Point | 170 °C | CAS Common Chemistry |
| Name | Lupenone | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 8.233000000000008 | RDKit |
| 8.233 | RDKit | |
| Molar Refractivity | 129.65000000000006 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9 | RDKit |
| Exact Mass | 424.37051615599995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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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.
External Resources
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MW = 424.71 g/mol; density = 1.120 g/mL. Edit any field — others recompute live.
