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Molecule
Yunaconitine
CAS: 70578-24-4 · C35H49NO11
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 70578-24-4
- Molecular Formula
- C35H49NO11
- Molecular Mass
- 659.77 g/mol
Identifiers
CAS Registry Number
70578-24-4
SMILES
CCN1C[C@]2(COC)[C@H](O)C[C@H](OC)C34C1C([C@H](OC)[C@@H]32)[C@@]1(OC(C)=O)C[C@H](OC)[C@@]2(O)C[C@@H]4[C@@H]1C2OC(=O)c1ccc(OC)cc1
InChI Key
LLEMSCWAKNQHHA-TYPGWQRDSA-N
InChI
InChI=1S/C35H49NO11/c1-8-36-16-32(17-41-3)22(38)13-23(43-5)35-21-14-33(40)24(44-6)15-34(47-18(2)37,26(29(35)36)27(45-7)28(32)35)25(21)30(33)46-31(39)19-9-11-20(42-4)12-10-19/h9-12,21-30,38,40H,8,13-17H2,1-7H3/t21-,22-,23+,24+,25-,26?,27+,28-,29?,30?,32+,33+,34-,35?/m1/s1
Names and Synonyms
- Yunaconitine Common Name
- Aconitane-3,8,13,14-tetrol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, 8-acetate 14-(4-methoxybenzoate), (1α,3α,6α,14α,16β)- Synonym
- Vilmorrianine B Synonym
- Isoaconitine Synonym
- 11aH-12,3,6a-Ethanylylidene-7,9-methanonaphth[2,3-b]azocine, aconitane-3,8,13,14-tetrol deriv. Synonym
- Yunaconitine Synonym
- Guayewuanine B Synonym
- 3α,13-Dihydroxyforesaconitine Synonym
- Yunnaconitine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 659.77 g/mol | CAS Common Chemistry |
| 659.7730000000003 g/mol | RDKit | |
| 659.773 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1C2C3CC1(O)C(OC)CC2(OC(=O)C)C4C(OC)C5C6(COC)CN(CC)C4C35C(OC)CC6O)C7=CC=C(OC)C=C7 | CAS Common Chemistry |
| InChI | InChI=1S/C35H49NO11/c1-8-36-16-32(17-41-3)22(38)13-23(43-5)35-21-14-33(40)24(44-6)15-34(47-18(2)37,26(29(35)36)27(45-7)28(32)35)25(21)30(33)46-31(39)19-9-11-20(42-4)12-10-19/h9-12,21-30,38,40H,8,13-17H2,1-7H3/t21-,22-,23+,24+,25-,26?,27+,28-,29?,30?,32+,33+,34-,35?/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LLEMSCWAKNQHHA-TYPGWQRDSA-N | CAS Common Chemistry |
| Melting Point | 142-144 °C | CAS Common Chemistry |
| Name | Yunaconitine | CAS Common Chemistry |
| Heavy Atom Count | 47 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 142.45000000000002 Ų | RDKit |
| 142.45 Ų | RDKit | |
| 142.22 Ų | chempirical lib | |
| LogP | 1.685900000000004 | RDKit |
| 1.6859 | RDKit | |
| Molar Refractivity | 165.6300999999996 cm³/mol | RDKit |
| Ring Count | 7 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7714 | RDKit |
| 0.77 | chempirical lib | |
| Exact Mass | 659.3305613879999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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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 = 659.77 g/mol. Edit any field — others recompute live.
