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Alisol G
CAS: 155521-46-3 | C30H48O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
155521-46-3
Molecular Formula:
C30H48O4
Molecular Mass:
472.71 g/mol
Names and Synonyms:
Alisol G
Dammara-13(17),25-dien-3-one, 11,23,24-trihydroxy-, (8α,9β,11β,14β,23S,24S)-
(8α,9β,11β,14β,23S,24S)-11,23,24-Trihydroxydammara-13(17),25-dien-3-one
Alisol G
25-Anhydroalisol A
Identifiers:
SMILES:
C=C(C)[C@H](O)[C@@H](O)C[C@@H](C)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1
InChI:
InChI=1S/C30H48O4/c1-17(2)25(34)21(31)15-18(3)19-9-13-29(7)20(19)16-22(32)26-28(6)12-11-24(33)27(4,5)23(28)10-14-30(26,29)8/h18,21-23,25-26,31-32,34H,1,9-16H2,2-8H3/t18-,21+,22+,23+,25+,26+,28+,29+,30+/m1/s1
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 | 472.71 g/mol | CAS Common Chemistry |
| 472.71000000000043 g/mol | RDKit | |
| 472.35526001599993 g/mol | RDKit | |
| Canonical SMILES | O=C1CCC2(C)C(CCC3(C)C2C(O)CC4=C(CCC43C)C(C)CC(O)C(O)C(=C)C)C1(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C30H48O4/c1-17(2)25(34)21(31)15-18(3)19-9-13-29(7)20(19)16-22(32)26-28(6)12-11-24(33)27(4,5)23(28)10-14-30(26,29)8/h18,21-23,25-26,31-32,34H,1,9-16H2,2-8H3/t18-,21+,22+,23+,25+,26+,28+,29+,30+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WLNDANGOFVYODW-XCXJHVMUSA-N | CAS Common Chemistry |
| Name | Alisol G | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 77.75999999999999 Ų | RDKit |
| LogP | 5.599700000000007 | RDKit |
| Molar Refractivity | 136.0494 | RDKit |
