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Panaxatriol
CAS: 32791-84-7 | C30H52O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
32791-84-7
Molecular Formula:
C30H52O4
Molecular Mass:
476.74 g/mol
Names and Synonyms:
Panaxatriol
Dammarane-3,6,12-triol, 20,25-epoxy-, (3β,6β,12β,20R)-
Panaxatriol
Dammarane-3β,6β,12β-triol, 20,25-epoxy-, (20R)-
(3β,6β,12β,20R)-20,25-Epoxydammarane-3,6,12-triol
NSC 308880
Identifiers:
SMILES:
CC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4[C@H](O)C[C@]23C)O1
InChI:
InChI=1S/C30H52O4/c1-25(2)12-9-13-30(8,34-25)18-10-15-28(6)23(18)19(31)16-21-27(5)14-11-22(33)26(3,4)24(27)20(32)17-29(21,28)7/h18-24,31-33H,9-17H2,1-8H3/t18-,19+,20+,21+,22-,23-,24-,27+,28+,29+,30+/m0/s1
Key Properties
Melting Point
238-239 °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 | 476.74 g/mol | CAS Common Chemistry |
| 476.7420000000003 g/mol | RDKit | |
| 476.38656014399993 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Panaxatriol | CAS Common Chemistry |
| Canonical SMILES | OC1CC2C3(C)CCC(O)C(C)(C)C3C(O)CC2(C)C4(C)CCC(C14)C5(OC(C)(C)CCC5)C | CAS Common Chemistry |
| InChI | InChI=1S/C30H52O4/c1-25(2)12-9-13-30(8,34-25)18-10-15-28(6)23(18)19(31)16-21-27(5)14-11-22(33)26(3,4)24(27)20(32)17-29(21,28)7/h18-24,31-33H,9-17H2,1-8H3/t18-,19+,20+,21+,22-,23-,24-,27+,28+,29+,30+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QFJUYMMIBFBOJY-UXZRXANASA-N | CAS Common Chemistry |
| Melting Point | 238-239 °C | CAS Common Chemistry |
| Name | Panaxatriol | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 69.92 Ų | RDKit |
| LogP | 5.711800000000008 | RDKit |
| Molar Refractivity | 135.20440000000005 | RDKit |
