Back to Search
Molecule
Imperialin
CAS: 61825-98-7 · C27H43NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 61825-98-7
- Molecular Formula
- C27H43NO3
- Molecular Mass
- 429.65 g/mol
Identifiers
CAS Registry Number
61825-98-7
SMILES
C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@@H](O)CC[C@@]54C)[C@@H]3CC[C@H]1[C@]2(C)O
InChI Key
IQDIERHFZVCNRZ-LRCDAWNTSA-N
InChI
InChI=1S/C27H43NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-23,25,29,31H,4-14H2,1-3H3/t15-,16-,17+,18+,19-,20-,21+,22-,23+,25-,26+,27-/m0/s1
Names and Synonyms
- Imperialin Synonym
- Cevan-6-one, 3,20-dihydroxy-, (3β,5α,17β)- Synonym
- Imperialine Synonym
- Benzo[7,8]fluoreno[2,1-b]quinolizine, cevan-6-one deriv. Synonym
- (3β,5α,17β)-3,20-Dihydroxycevan-6-one Synonym
- Kashmirine Synonym
- Sipeimine Synonym
- NSC 282170 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 429.65 g/mol | CAS Common Chemistry |
| 429.64500000000027 g/mol | RDKit | |
| 429.645 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Imperialin | CAS Common Chemistry |
| Canonical SMILES | O=C1CC2C3CCC4C(CN5CC(C)CCC5C4(O)C)C3CC2C6(C)CCC(O)CC16 | CAS Common Chemistry |
| InChI | InChI=1S/C27H43NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-23,25,29,31H,4-14H2,1-3H3/t15-,16-,17+,18+,19-,20-,21+,22-,23+,25-,26+,27-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IQDIERHFZVCNRZ-LRCDAWNTSA-N | CAS Common Chemistry |
| Melting Point | 267 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | Imperialine | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 60.77000000000001 Ų | RDKit |
| 60.77 Ų | RDKit | |
| 60.54 Ų | chempirical lib | |
| LogP | 3.8863000000000034 | RDKit |
| 3.8863 | RDKit | |
| Molar Refractivity | 120.25260000000009 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.963 | RDKit |
| 0.96 | chempirical lib | |
| Exact Mass | 429.324294236 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.
External Resources
Convert
Quick conversion
MW = 429.65 g/mol. Edit any field — others recompute live.
