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(+)-Cepharanthine
CAS: 481-49-2 | C37H38N2O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
481-49-2
Molecular Formula:
C37H38N2O6
Molecular Mass:
606.72 g/mol
Names and Synonyms:
(+)-Cepharanthine
1H-4,6:16,19-Dietheno-21,25-metheno-12H-[1,3]dioxolo[4,5-g]pyrido[2′,3′:17,18][1,10]dioxacycloeicosino[2,3,4-ij]isoquinoline, 2,3,13,14,14a,15,26,26a-octahydro-22,30-dimethoxy-1,14-dimethyl-, (14aS,26aR)-
Cepharanthine
Oxyacanthan, 6′,12′-dimethoxy-2,2′-dimethyl-6,7-[methylenebis(oxy)]-
(14aS,26aR)-2,3,13,14,14a,15,26,26a-Octahydro-22,30-dimethoxy-1,14-dimethyl-1H-4,6:16,19-dietheno-21,25-metheno-12H-[1,3]dioxolo[4,5-g]pyrido[2′,3′:17,18][1,10]dioxacycloeicosino[2,3,4-ij]isoquinoline
O-Methylcepharanoline
Cepharanthin
1H-4,6:16,19-Dietheno-21,25-metheno-12H-[1,3]dioxolo[4,5-g]pyrido[2′,3′:17,18][1,10]dioxacycloeicosino[2,3,4-ij]isoquinoline, 2,3,13,14,14a,15,26,26a-octahydro-22,30-dimethoxy-1,14-dimethyl-, [14aS-(14aR*,26aS*)]-
Cepharantin
(+)-Cepharanthine
NSC 623442
SML 1269
Identifiers:
SMILES:
COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc4c(c3Oc3cc5c(cc3OC)CCN(C)[C@@H]5C2)OCO4)CCN1C
InChI:
InChI=1S/C37H38N2O6/c1-38-13-11-24-18-31(41-4)33-20-27(24)28(38)16-23-7-10-30(40-3)32(17-23)44-26-8-5-22(6-9-26)15-29-35-25(12-14-39(29)2)19-34-36(37(35)45-33)43-21-42-34/h5-10,17-20,28-29H,11-16,21H2,1-4H3/t28-,29+/m1/s1
Key Properties
Melting Point
140-145 °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 | 606.72 g/mol | CAS Common Chemistry |
| 606.7190000000002 g/mol | RDKit | |
| 606.2729869359999 g/mol | RDKit | |
| Canonical SMILES | O1C2=CC=C(C=C2)CC3C4=C(OC=5C=C6C(=CC5OC)CCN(C)C6CC7=CC=C(OC)C1=C7)C=8OCOC8C=C4CCN3C | CAS Common Chemistry |
| InChI | InChI=1S/C37H38N2O6/c1-38-13-11-24-18-31(41-4)33-20-27(24)28(38)16-23-7-10-30(40-3)32(17-23)44-26-8-5-22(6-9-26)15-29-35-25(12-14-39(29)2)19-34-36(37(35)45-33)43-21-42-34/h5-10,17-20,28-29H,11-16,21H2,1-4H3/t28-,29+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YVPXVXANRNDGTA-WDYNHAJCSA-N | CAS Common Chemistry |
| Melting Point | 140-145 °C | CAS Common Chemistry |
| Name | (+)-Cepharanthine | CAS Common Chemistry |
| Heavy Atom Count | 45 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 61.86000000000001 Ų | RDKit |
| LogP | 6.873900000000009 | RDKit |
| Molar Refractivity | 170.7009999999995 | RDKit |
