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Molecule
Stepholidine
CAS: 16562-13-3 · C19H21NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16562-13-3
- Molecular Formula
- C19H21NO4
- Molecular Mass
- 327.38 g/mol
Identifiers
CAS Registry Number
16562-13-3
SMILES
COc1cc2c(cc1O)[C@@H]1Cc3ccc(O)c(OC)c3CN1CC2
InChI Key
JKPISQIIWUONPB-HNNXBMFYSA-N
InChI
InChI=1S/C19H21NO4/c1-23-18-8-12-5-6-20-10-14-11(3-4-16(21)19(14)24-2)7-15(20)13(12)9-17(18)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3/t15-/m0/s1
Names and Synonyms
- Stepholidine Common Name
- 6H-Dibenzo[a,g]quinolizine-2,10-diol, 5,8,13,13a-tetrahydro-3,9-dimethoxy-, (13aS)- Synonym
- 13aα-Berbine-2,10-diol, 3,9-dimethoxy- Synonym
- 6H-Dibenzo[a,g]quinolizine-2,10-diol, 5,8,13,13a-tetrahydro-3,9-dimethoxy-, (S)- Synonym
- (13aS)-5,8,13,13a-Tetrahydro-3,9-dimethoxy-6H-dibenzo[a,g]quinolizine-2,10-diol Synonym
- Stepholidine Synonym
- (-)-Stepholidine Synonym
- l-Stepholidine Synonym
- Stopholidine Synonym
- (13AS)-3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 327.38 g/mol | CAS Common Chemistry |
| 327.38000000000017 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Stepholidine | CAS Common Chemistry |
| Canonical SMILES | OC1=CC=C2C(=C1OC)CN3CCC4=CC(OC)=C(O)C=C4C3C2 | CAS Common Chemistry |
| InChI | InChI=1S/C19H21NO4/c1-23-18-8-12-5-6-20-10-14-11(3-4-16(21)19(14)24-2)7-15(20)13(12)9-17(18)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3/t15-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JKPISQIIWUONPB-HNNXBMFYSA-N | CAS Common Chemistry |
| Melting Point | 161-162 °C | CAS Common Chemistry |
| Name | Stepholidine | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 62.160000000000004 Ų | RDKit |
| 62.16 Ų | RDKit | |
| 61.93 Ų | chempirical lib | |
| LogP | 2.7705 | RDKit |
| 3.02 | chempirical lib | |
| Molar Refractivity | 89.87660000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3684 | RDKit |
| 0.37 | chempirical lib | |
| Exact Mass | 327.14705815200006 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 327.38 g/mol. Edit any field — others recompute live.
