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Friedelin
CAS: 559-74-0 | C30H50O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
559-74-0
Molecular Formula:
C30H50O
Molecular Mass:
426.73 g/mol
Names and Synonyms:
Friedelin
24,25,26-Trinoroleanan-3-one, 5,9,13-trimethyl-, (4β,5β,8α,9β,10α,13α,14β)-
D:A-Friedooleanan-3-one
Friedelin
(4β,5β,8α,9β,10α,13α,14β)-5,9,13-Trimethyl-24,25,26-trinoroleanan-3-one
(-)-Friedelin
Friedelan-3-one
Friedeline
Friedelanone
3(2H)-Picenone, eicosahydro-4,4a,6b,8a,11,11,12b,14a-octamethyl-, [4R-(4α,4aα,6aβ,6bα,8aα,12aα,12bβ,14aα,14bβ)]-
3(2H)-Picenone, eicosahydro-4,4a,6b,8a,11,11,12b,14a-octamethyl-, (4R,4aS,6aS,6bR,8aR,12aR,12bS,14aS,14bS)-
NSC 55141
3-Oxofriedelane
Identifiers:
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:
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
Key Properties
Melting Point
263 °C
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
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 426.73 g/mol | CAS Common Chemistry |
| 426.7290000000003 g/mol | RDKit | |
| 426.38616622 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 |
| Molar Refractivity | 129.74400000000009 | RDKit |
