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Alisol A
CAS: 19885-10-0 | C30H50O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19885-10-0
Molecular Formula:
C30H50O5
Molecular Mass:
490.73 g/mol
Names and Synonyms:
Alisol A
Dammar-13(17)-en-3-one, 11,23,24,25-tetrahydroxy-, (8α,9β,11β,14β,23S,24R)-
8α,9β,14β-Dammar-13(17)-en-3-one, 11β,23,24,25-tetrahydroxy-, (23S,24R)-
(8α,9β,11β,14β,23S,24R)-11,23,24,25-Tetrahydroxydammar-13(17)-en-3-one
Alisol A
Identifiers:
SMILES:
C[C@H](C[C@H](O)[C@@H](O)C(C)(C)O)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/C30H50O5/c1-17(15-21(32)25(34)27(4,5)35)18-9-13-29(7)19(18)16-20(31)24-28(6)12-11-23(33)26(2,3)22(28)10-14-30(24,29)8/h17,20-22,24-25,31-32,34-35H,9-16H2,1-8H3/t17-,20+,21+,22+,24+,25-,28+,29+,30+/m1/s1
Key Properties
Melting Point
90-91 °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 | 490.73 g/mol | CAS Common Chemistry |
| 490.7250000000005 g/mol | RDKit | |
| 490.36582469999996 g/mol | RDKit | |
| Canonical SMILES | O=C1CCC2(C)C(CCC3(C)C2C(O)CC4=C(CCC43C)C(C)CC(O)C(O)C(O)(C)C)C1(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C30H50O5/c1-17(15-21(32)25(34)27(4,5)35)18-9-13-29(7)19(18)16-20(31)24-28(6)12-11-23(33)26(2,3)22(28)10-14-30(24,29)8/h17,20-22,24-25,31-32,34-35H,9-16H2,1-8H3/t17-,20+,21+,22+,24+,25-,28+,29+,30+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HNOSJVWYGXOFRP-UNPOXIGHSA-N | CAS Common Chemistry |
| Melting Point | 90-91 °C | CAS Common Chemistry |
| Name | Alisol A | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 97.99000000000001 Ų | RDKit |
| LogP | 4.794500000000005 | RDKit |
| Molar Refractivity | 137.53319999999997 | RDKit |
