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Molecule
Crassicauline A
CAS: 79592-91-9 · C35H49NO10
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 79592-91-9
- Molecular Formula
- C35H49NO10
- Molecular Mass
- 643.77 g/mol
Identifiers
CAS Registry Number
79592-91-9
SMILES
CCN1C[C@]2(COC)CC[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
GAZDXIGXYWVWQX-MIOGPJTISA-N
InChI
InChI=1S/C35H49NO10/c1-8-36-17-32(18-40-3)14-13-23(42-5)35-22-15-33(39)24(43-6)16-34(46-19(2)37,26(29(35)36)27(44-7)28(32)35)25(22)30(33)45-31(38)20-9-11-21(41-4)12-10-20/h9-12,22-30,39H,8,13-18H2,1-7H3/t22-,23+,24+,25-,26?,27+,28-,29?,30?,32+,33+,34-,35?/m1/s1
Names and Synonyms
- Crassicauline A Common Name
- Aconitane-8,13,14-triol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, 8-acetate 14-(4-methoxybenzoate), (1α,6α,14α,16β)- Synonym
- 2H-12,3,6a-Ethanylylidene-7,9-methanonaphth[2,3-b]azocine, aconitane-8,13,14-triol deriv. Synonym
- Crassicauline A Synonym
- Crassicauline I Synonym
- 3-Deoxyyunaconitine Synonym
- Crassicaulin A Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 643.77 g/mol | CAS Common Chemistry |
| 643.7740000000003 g/mol | RDKit | |
| 643.774 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1C2C3CC1(O)C(OC)CC2(OC(=O)C)C4C(OC)C5C6(COC)CN(CC)C4C35C(OC)CC6)C7=CC=C(OC)C=C7 | CAS Common Chemistry |
| InChI | InChI=1S/C35H49NO10/c1-8-36-17-32(18-40-3)14-13-23(42-5)35-22-15-33(39)24(43-6)16-34(46-19(2)37,26(29(35)36)27(44-7)28(32)35)25(22)30(33)45-31(38)20-9-11-21(41-4)12-10-20/h9-12,22-30,39H,8,13-18H2,1-7H3/t22-,23+,24+,25-,26?,27+,28-,29?,30?,32+,33+,34-,35?/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GAZDXIGXYWVWQX-MIOGPJTISA-N | CAS Common Chemistry |
| Melting Point | 162.5-164.5 °C | CAS Common Chemistry |
| Name | Crassicauline A | CAS Common Chemistry |
| Heavy Atom Count | 46 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 122.22000000000001 Ų | RDKit |
| 122.22 Ų | RDKit | |
| 121.99 Ų | chempirical lib | |
| LogP | 2.7151000000000023 | RDKit |
| 2.7151 | RDKit | |
| Molar Refractivity | 164.24029999999962 cm³/mol | RDKit |
| Ring Count | 7 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7714 | RDKit |
| 0.77 | chempirical lib | |
| Exact Mass | 643.335646768 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 643.77 g/mol. Edit any field — others recompute live.
