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Molecule
(20S)-Protopanaxadiol
CAS: 30636-90-9 · C30H52O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 30636-90-9
- Molecular Formula
- C30H52O3
- Molecular Mass
- 460.74 g/mol
Identifiers
CAS Registry Number
30636-90-9
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]3CC[C@]12C
InChI Key
PYXFVCFISTUSOO-HKUCOEKDSA-N
InChI
InChI=1S/C30H52O3/c1-19(2)10-9-14-30(8,33)20-11-16-29(7)25(20)21(31)18-23-27(5)15-13-24(32)26(3,4)22(27)12-17-28(23,29)6/h10,20-25,31-33H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24-,25-,27-,28+,29+,30-/m0/s1
Names and Synonyms
- (20S)-Protopanaxadiol Synonym
- Dammar-24-ene-3,12,20-triol, (3β,12β)- Synonym
- Dammar-24-ene-3β,12β,20-triol Synonym
- (3β,12β)-Dammar-24-ene-3,12,20-triol Synonym
- 20-Epiprotopanaxadiol Synonym
- (20S)-Protopanaxadiol Synonym
- 20(S)-APPD Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 460.74 g/mol | CAS Common Chemistry |
| 460.74300000000034 g/mol | RDKit | |
| 460.743 g/mol | RDKit | |
| Canonical SMILES | OC1CC2C3(C)CCC(O)C(C)(C)C3CCC2(C)C4(C)CCC(C14)C(O)(C)CCC=C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C30H52O3/c1-19(2)10-9-14-30(8,33)20-11-16-29(7)25(20)21(31)18-23-27(5)15-13-24(32)26(3,4)22(27)12-17-28(23,29)6/h10,20-25,31-33H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24-,25-,27-,28+,29+,30-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PYXFVCFISTUSOO-HKUCOEKDSA-N | CAS Common Chemistry |
| Melting Point | 197-200 °C | CAS Common Chemistry |
| Name | (20S)-Protopanaxadiol | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 60.69 Ų | RDKit |
| LogP | 6.500600000000008 | RDKit |
| 6.5006 | RDKit | |
| Molar Refractivity | 135.68339999999998 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9333 | RDKit |
| 0.93 | chempirical lib | |
| Exact Mass | 460.39164552399996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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 = 460.74 g/mol. Edit any field — others recompute live.
