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(7Α,14R)-14-(Acetyloxy)-7-Hydroxykaur-16-Ene-3,15-Dione
CAS: 80508-81-2 | C22H30O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
80508-81-2
Molecular Formula:
C22H30O5
Molecular Mass:
374.48 g/mol
Names and Synonyms:
(7Α,14R)-14-(Acetyloxy)-7-Hydroxykaur-16-Ene-3,15-Dione
Kaur-16-ene-3,15-dione, 14-(acetyloxy)-7-hydroxy-, (7α,14R)-
(7α,14R)-14-(Acetyloxy)-7-hydroxykaur-16-ene-3,15-dione
Glaucocalyxin B
Wangzaozin C
14β-Acetoxy-7α-hydroxy-ent-kaur-16-ene-3,15-dione
Identifiers:
SMILES:
C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)C(=O)CC[C@@]4(C)[C@@H]2CC[C@@H]1[C@H]3OC(C)=O
InChI:
InChI=1S/C22H30O5/c1-11-13-6-7-14-21(5)9-8-16(24)20(3,4)15(21)10-17(25)22(14,18(11)26)19(13)27-12(2)23/h13-15,17,19,25H,1,6-10H2,2-5H3/t13-,14-,15+,17+,19+,21-,22-/m0/s1
Key Properties
Melting Point
190.5-191 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 374.48 g/mol | CAS Common Chemistry |
| 374.4770000000001 g/mol | RDKit | |
| 374.2093240599999 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1C2C(=C)C(=O)C31C(O)CC4C(C(=O)CCC4(C)C3CC2)(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C22H30O5/c1-11-13-6-7-14-21(5)9-8-16(24)20(3,4)15(21)10-17(25)22(14,18(11)26)19(13)27-12(2)23/h13-15,17,19,25H,1,6-10H2,2-5H3/t13-,14-,15+,17+,19+,21-,22-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LSUXOKVMORWDLT-KEXKRWMXSA-N | CAS Common Chemistry |
| Melting Point | 190.5-191 °C | CAS Common Chemistry |
| Name | (7α,14R)-14-(Acetyloxy)-7-hydroxykaur-16-ene-3,15-dione | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 80.66999999999999 Ų | RDKit |
| LogP | 2.8458000000000014 | RDKit |
| Molar Refractivity | 98.59080000000006 | RDKit |
