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Toosendanin
CAS: 58812-37-6 | C30H38O11
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
58812-37-6
Molecular Formula:
C30H38O11
Molecular Mass:
574.62 g/mol
Names and Synonyms:
Toosendanin
24-Norchola-20,22-diene-4-carboxaldehyde, 3,12-bis(acetyloxy)-14,15:21,23-diepoxy-1,7,19-trihydroxy-4,8-dimethyl-11-oxo-, cyclic 4,19-hemiacetal, [C(R),1α,3α,4β,5α,7α,12α,13α,14β,15β,17α]-
24-Norchola-20,22-diene-4-carboxaldehyde, 3,12-bis(acetyloxy)-14,15:21,23-diepoxy-1,7,19-trihydroxy-4,8-dimethyl-11-oxo-, cyclic 4,19-hemiacetal, [1α,3α,4β(R),5α,7α,12α,13α,14β,15β,17α]-
14,15-Epoxy-4,10-(methanoxymethano)-1H-cyclopenta[a]phenanthrene, 24-norchola-20,22-diene-4-carboxaldehyde deriv.
Chuanliansu
Toosendanin
28-Deacetylsendanin
29-Deacetylsendanin
Identifiers:
SMILES:
CC(=O)O[C@@H]1C[C@H](O)[C@@]23CO[C@@H](O)[C@]1(C)[C@@H]2C[C@@H](O)[C@]1(C)[C@@H]3C(=O)[C@H](OC(C)=O)[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]321
InChI:
InChI=1S/C30H38O11/c1-13(31)39-20-10-19(34)29-12-38-25(36)26(20,3)17(29)9-18(33)28(5)23(29)22(35)24(40-14(2)32)27(4)16(15-6-7-37-11-15)8-21-30(27,28)41-21/h6-7,11,16-21,23-25,33-34,36H,8-10,12H2,1-5H3/t16-,17-,18+,19-,20+,21+,23-,24-,25+,26+,27+,28+,29+,30+/m0/s1
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 | 574.62 g/mol | CAS Common Chemistry |
| 574.6230000000003 g/mol | RDKit | |
| 574.2414120359999 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1C(=O)C2C34COC(O)C(C)(C(OC(=O)C)CC3O)C4CC(O)C2(C)C56OC6CC(C7=COC=C7)C15C)C | CAS Common Chemistry |
| InChI | InChI=1S/C30H38O11/c1-13(31)39-20-10-19(34)29-12-38-25(36)26(20,3)17(29)9-18(33)28(5)23(29)22(35)24(40-14(2)32)27(4)16(15-6-7-37-11-15)8-21-30(27,28)41-21/h6-7,11,16-21,23-25,33-34,36H,8-10,12H2,1-5H3/t16-,17-,18+,19-,20+,21+,23-,24-,25+,26+,27+,28+,29+,30+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NAHTXVIXCMUDLF-RFNFAWMESA-N | CAS Common Chemistry |
| Name | Toosendanin | CAS Common Chemistry |
| Heavy Atom Count | 41 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 165.26000000000002 Ų | RDKit |
| LogP | 1.4660999999999993 | RDKit |
| Molar Refractivity | 136.7253999999999 | RDKit |
