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Molecule
Friedelin
CAS: 559-74-0 · C30H50O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 559-74-0
- Molecular Formula
- C30H50O
- Molecular Mass
- 426.73 g/mol
Identifiers
CAS Registry Number
559-74-0
SMILES
C[C@H]1C(=O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@@]2(C)[C@@H]3CC(C)(C)CC[C@]3(C)CC[C@]12C
InChI Key
OFMXGFHWLZPCFL-SVRPQWSVSA-N
InChI
InChI=1S/C30H50O/c1-20-21(31)9-10-22-27(20,5)12-11-23-28(22,6)16-18-30(8)24-19-25(2,3)13-14-26(24,4)15-17-29(23,30)7/h20,22-24H,9-19H2,1-8H3/t20-,22+,23-,24+,26+,27+,28-,29+,30-/m0/s1
Names and Synonyms
- Friedelin Synonym
- 24,25,26-Trinoroleanan-3-one, 5,9,13-trimethyl-, (4β,5β,8α,9β,10α,13α,14β)- Synonym
- D:A-Friedooleanan-3-one Synonym
- Friedelin Synonym
- (4β,5β,8α,9β,10α,13α,14β)-5,9,13-Trimethyl-24,25,26-trinoroleanan-3-one Synonym
- (-)-Friedelin Synonym
- Friedelan-3-one Synonym
- Friedeline Synonym
- Friedelanone Synonym
- 3(2H)-Picenone, eicosahydro-4,4a,6b,8a,11,11,12b,14a-octamethyl-, [4R-(4α,4aα,6aβ,6bα,8aα,12aα,12bβ,14aα,14bβ)]- Synonym
- 3(2H)-Picenone, eicosahydro-4,4a,6b,8a,11,11,12b,14a-octamethyl-, (4R,4aS,6aS,6bR,8aR,12aR,12bS,14aS,14bS)- Synonym
- NSC 55141 Synonym
- 3-Oxofriedelane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 426.73 g/mol | CAS Common Chemistry |
| 426.7290000000003 g/mol | RDKit | |
| 426.729 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Friedelin | CAS Common Chemistry |
| Canonical SMILES | O=C1CCC2C(C)(CCC3C2(C)CCC4(C)C5CC(C)(C)CCC5(C)CCC34C)C1C | CAS Common Chemistry |
| InChI | InChI=1S/C30H50O/c1-20-21(31)9-10-22-27(20,5)12-11-23-28(22,6)16-18-30(8)24-19-25(2,3)13-14-26(24,4)15-17-29(23,30)7/h20,22-24H,9-19H2,1-8H3/t20-,22+,23-,24+,26+,27+,28-,29+,30-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OFMXGFHWLZPCFL-SVRPQWSVSA-N | CAS Common Chemistry |
| Melting Point | 263 °C | CAS Common Chemistry |
| Name | Friedelin | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 8.457000000000006 | RDKit |
| 8.457 | RDKit | |
| Molar Refractivity | 129.74400000000009 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9667 | RDKit |
| 0.97 | chempirical lib | |
| Exact Mass | 426.38616622 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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.
External Resources
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MW = 426.73 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C30H50O.
