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Molecule
Toosendanin
CAS: 58812-37-6 · C30H38O11
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 58812-37-6
- Molecular Formula
- C30H38O11
- Molecular Mass
- 574.62 g/mol
Identifiers
CAS Registry Number
58812-37-6
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 Key
NAHTXVIXCMUDLF-RFNFAWMESA-N
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
Names and Synonyms
- Toosendanin Common Name
- 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]- Synonym
- 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]- Synonym
- 14,15-Epoxy-4,10-(methanoxymethano)-1H-cyclopenta[a]phenanthrene, 24-norchola-20,22-diene-4-carboxaldehyde deriv. Synonym
- Chuanliansu Synonym
- Toosendanin Synonym
- 28-Deacetylsendanin Synonym
- 29-Deacetylsendanin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 574.62 g/mol | CAS Common Chemistry |
| 574.6230000000003 g/mol | RDKit | |
| 574.623 g/mol | RDKit | |
| 605.546 g/mol | chempirical lib | |
| 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 |
| 165.26 Ų | RDKit | |
| 148.82 Ų | chempirical lib | |
| LogP | 1.4660999999999993 | RDKit |
| 1.4661 | RDKit | |
| Molar Refractivity | 136.7253999999999 cm³/mol | RDKit |
| Ring Count | 7 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7667 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 574.2414120359999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 574.62 g/mol. Edit any field — others recompute live.
