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Molecule
Protopanaxatriol
CAS: 1453-93-6 · C30H52O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1453-93-6
- Molecular Formula
- C30H52O4
- Molecular Mass
- 476.74 g/mol
Identifiers
CAS Registry Number
1453-93-6
SMILES
CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C
InChI Key
SHCBCKBYTHZQGZ-DLHMIPLTSA-N
InChI
InChI=1S/C30H52O4/c1-18(2)10-9-13-30(8,34)19-11-15-28(6)24(19)20(31)16-22-27(5)14-12-23(33)26(3,4)25(27)21(32)17-29(22,28)7/h10,19-25,31-34H,9,11-17H2,1-8H3/t19-,20+,21-,22+,23-,24-,25-,27+,28+,29+,30+/m0/s1
Names and Synonyms
- Protopanaxatriol Synonym
- Dammar-24-ene-3,6,12,20-tetrol, (3β,6α,12β,20R)- Synonym
- Dammar-24-ene-3β,6α,12β,20-tetrol, (20R)- Synonym
- (3β,6α,12β,20R)-Dammar-24-ene-3,6,12,20-tetrol Synonym
- Protopanaxatriol Synonym
- 20(R)-Protopanaxatriol Synonym
- 20(R)-APPT Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 476.74 g/mol | CAS Common Chemistry |
| 476.7420000000003 g/mol | RDKit | |
| 476.742 g/mol | RDKit | |
| Canonical SMILES | OC1CC2C3(C)CCC(O)C(C)(C)C3C(O)CC2(C)C4(C)CCC(C14)C(O)(C)CCC=C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C30H52O4/c1-18(2)10-9-13-30(8,34)19-11-15-28(6)24(19)20(31)16-22-27(5)14-12-23(33)26(3,4)25(27)21(32)17-29(22,28)7/h10,19-25,31-34H,9,11-17H2,1-8H3/t19-,20+,21-,22+,23-,24-,25-,27+,28+,29+,30+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SHCBCKBYTHZQGZ-DLHMIPLTSA-N | CAS Common Chemistry |
| Melting Point | 261-263 °C | CAS Common Chemistry |
| Name | Protopanaxatriol | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 80.92 Ų | RDKit |
| LogP | 5.471400000000008 | RDKit |
| 5.4714 | RDKit | |
| Molar Refractivity | 137.07319999999999 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9333 | RDKit |
| 0.93 | chempirical lib | |
| Exact Mass | 476.38656014399993 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 476.74 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C30H52O4.
