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Peimine
CAS: 23496-41-5 | C27H45NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23496-41-5
Molecular Formula:
C27H45NO3
Molecular Mass:
431.66 g/mol
Names and Synonyms:
Peimine
Cevane-3,6,20-triol, (3β,5α,6α)-
5α-Cevane-3β,6α,20-triol
Verticine
(3β,5α,6α)-Cevane-3,6,20-triol
Dihydroisoimperialine
Peimine
Identifiers:
SMILES:
C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](C[C@H](O)[C@H]5C[C@@H](O)CC[C@@]54C)[C@@H]3CC[C@@H]1[C@]2(C)O
InChI:
InChI=1S/C27H45NO3/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/h15-25,29-31H,4-14H2,1-3H3/t15-,16-,17+,18+,19-,20-,21-,22-,23+,24-,25-,26+,27-/m0/s1
Key Properties
Melting Point
223 °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 | 431.66 g/mol | CAS Common Chemistry |
| 431.6610000000003 g/mol | RDKit | |
| 431.3399443 g/mol | RDKit | |
| Canonical SMILES | OC1CCC2(C)C(C1)C(O)CC3C4CCC5C(CN6CC(C)CCC6C5(O)C)C4CC32 | CAS Common Chemistry |
| InChI | InChI=1S/C27H45NO3/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/h15-25,29-31H,4-14H2,1-3H3/t15-,16-,17+,18+,19-,20-,21-,22-,23+,24-,25-,26+,27-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IUKLSMSEHKDIIP-BZMYINFQSA-N | CAS Common Chemistry |
| Melting Point | 223 °C | CAS Common Chemistry |
| Name | Peimine | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.93000000000001 Ų | RDKit |
| LogP | 3.6781000000000037 | RDKit |
| Molar Refractivity | 121.25240000000008 | RDKit |
