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Molecule
Bulleyaconitine A
CAS: 107668-79-1 · C35H49NO9
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 107668-79-1
- Molecular Formula
- C35H49NO9
- Molecular Mass
- 627.78 g/mol
Identifiers
CAS Registry Number
107668-79-1
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]1C2C(=O)c1ccc(OC)cc1
InChI Key
YRECILNLFWZVRM-QNLMAQMSSA-N
InChI
InChI=1S/C35H49NO9/c1-8-36-17-32(18-40-3)14-13-23(42-5)35-22-15-33(39)24(43-6)16-34(45-19(2)37,27(31(35)36)29(44-7)30(32)35)25(22)26(33)28(38)20-9-11-21(41-4)12-10-20/h9-12,22-27,29-31,39H,8,13-18H2,1-7H3/t22-,23+,24+,25-,26?,27?,29+,30-,31?,32+,33+,34-,35?/m1/s1
Names and Synonyms
- Bulleyaconitine A Common Name
- Methanone, [(1α,6α,14α,16β)-8-(acetyloxy)-20-ethyl-13-hydroxy-1,6,16-trimethoxy-4-(methoxymethyl) aconitan-14-yl](4-methoxyphenyl)- Synonym
- 2H-12,3,6a-Ethanylylidene-7,9-methanonaphth[2,3-b]azocine, methanone deriv. Synonym
- Aconitane, methanone deriv. Synonym
- [(1α,6α,14α,16β)-8-(Acetyloxy)-20-ethyl-13-hydroxy-1,6,16-trimethoxy-4-(methoxymethyl) aconitan-14-yl](4-methoxyphenyl)methanone Synonym
- Bulleyaconitine A Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 627.78 g/mol | CAS Common Chemistry |
| 627.7750000000003 g/mol | RDKit | |
| 627.775 g/mol | RDKit | |
| Canonical SMILES | O=C(OC12CC(OC)C3(O)CC(C1C3C(=O)C4=CC=C(OC)C=C4)C56C(OC)CCC7(COC)CN(CC)C6C2C(OC)C75)C | CAS Common Chemistry |
| InChI | InChI=1S/C35H49NO9/c1-8-36-17-32(18-40-3)14-13-23(42-5)35-22-15-33(39)24(43-6)16-34(45-19(2)37,27(31(35)36)29(44-7)30(32)35)25(22)26(33)28(38)20-9-11-21(41-4)12-10-20/h9-12,22-27,29-31,39H,8,13-18H2,1-7H3/t22-,23+,24+,25-,26?,27?,29+,30-,31?,32+,33+,34-,35?/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YRECILNLFWZVRM-QNLMAQMSSA-N | CAS Common Chemistry |
| Name | Bulleyaconitine A | CAS Common Chemistry |
| Heavy Atom Count | 45 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 112.99000000000002 Ų | RDKit |
| 112.99 Ų | RDKit | |
| 112.76 Ų | chempirical lib | |
| LogP | 2.9886000000000035 | RDKit |
| 2.9886 | RDKit | |
| Molar Refractivity | 162.85729999999964 cm³/mol | RDKit |
| Ring Count | 7 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7714 | RDKit |
| 0.77 | chempirical lib | |
| Exact Mass | 627.3407321479999 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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20
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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 = 627.78 g/mol. Edit any field — others recompute live.
