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Epifriedelanol
CAS: 16844-71-6 | C30H52O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16844-71-6
Molecular Formula:
C30H52O
Molecular Mass:
428.75 g/mol
Names and Synonyms:
Epifriedelanol
24,25,26-Trinoroleanan-3-ol, 5,9,13-trimethyl-, (3β,4β,5β,8α,9β,10α,13α,14β)-
D:A-Friedooleanan-3β-ol
D:A-Friedooleanan-3-ol, (3β)-
(3β,4β,5β,8α,9β,10α,13α,14β)-5,9,13-Trimethyl-24,25,26-trinoroleanan-3-ol
Epifriedelanol
Epifriedelinol
Friedelan-3β-ol
Friedelin-3β-ol
β-Friedelinol
epi-Friedelanol
Longan triterpane A
3β-Hydroxyfriedelane
3-Epifriedelinol
3-epi-Friedanol
Identifiers:
SMILES:
C[C@H]1[C@@H](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/C30H52O/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/h20-24,31H,9-19H2,1-8H3/t20-,21-,22+,23-,24+,26+,27+,28-,29+,30-/m0/s1
Key Properties
Melting Point
279-283 °C @ Solvent: Chloroform
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 | 428.75 g/mol | CAS Common Chemistry |
| 428.74500000000035 g/mol | RDKit | |
| 428.401816284 g/mol | RDKit | |
| Canonical SMILES | OC1CCC2C(C)(CCC3C2(C)CCC4(C)C5CC(C)(C)CCC5(C)CCC34C)C1C | CAS Common Chemistry |
| InChI | InChI=1S/C30H52O/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/h20-24,31H,9-19H2,1-8H3/t20-,21-,22+,23-,24+,26+,27+,28-,29+,30-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XCDQFROEGGNAER-PFOIMGGJSA-N | CAS Common Chemistry |
| Melting Point | 279-283 °C @ Solvent: Chloroform | CAS Common Chemistry |
| Name | Epifriedelanol | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 8.248800000000008 | RDKit |
| Molar Refractivity | 130.74380000000005 | RDKit |
