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Molecule
Bruceine A
CAS: 25514-31-2 · C26H34O11
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 25514-31-2
- Molecular Formula
- C26H34O11
- Molecular Mass
- 522.55 g/mol
Identifiers
CAS Registry Number
25514-31-2
SMILES
COC(=O)[C@@]12OC[C@]34[C@H]([C@@H](O)[C@@H]1O)[C@@]1(C)CC(=O)C(O)=C(C)[C@@H]1C[C@H]3OC(=O)[C@H](OC(=O)CC(C)C)[C@@H]24
InChI Key
LPZSTPCYWWRQFU-VILODJCFSA-N
InChI
InChI=1S/C26H34O11/c1-10(2)6-15(28)37-18-20-25-9-35-26(20,23(33)34-5)21(31)17(30)19(25)24(4)8-13(27)16(29)11(3)12(24)7-14(25)36-22(18)32/h10,12,14,17-21,29-31H,6-9H2,1-5H3/t12-,14+,17+,18+,19+,20+,21-,24-,25+,26-/m0/s1
Names and Synonyms
- Bruceine A Synonym
- Picras-3-en-21-oic acid, 13,20-epoxy-3,11,12-trihydroxy-15-(3-methyl-1-oxobutoxy)-2,16-dioxo-, methyl ester, (11β,12α,15β)- Synonym
- 2H-3,11cβ-(Epoxymethano)phenanthro[10,1-bc]pyran-3α(1H)-carboxylic acid, 3a,4,5,6aβ,7,7aα,10,11,11a,11bα-decahydro-1β,2α,4β,9-tetrahydroxy-8,11aβ-dimethyl-5,10-dioxo-, methyl ester, 4-isovalerate Synonym
- Bruceine A Synonym
- Dihydrobrusatol Synonym
- NSC 310616 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 522.55 g/mol | CAS Common Chemistry |
| 522.5470000000004 g/mol | RDKit | |
| 522.547 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1C(=O)OC2CC3C(=C(O)C(=O)CC3(C)C4C(O)C(O)C5(OCC24C15)C(=O)OC)C)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C26H34O11/c1-10(2)6-15(28)37-18-20-25-9-35-26(20,23(33)34-5)21(31)17(30)19(25)24(4)8-13(27)16(29)11(3)12(24)7-14(25)36-22(18)32/h10,12,14,17-21,29-31H,6-9H2,1-5H3/t12-,14+,17+,18+,19+,20+,21-,24-,25+,26-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LPZSTPCYWWRQFU-VILODJCFSA-N | CAS Common Chemistry |
| Name | Bruceine A | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 165.89 Ų | RDKit |
| LogP | 0.5969000000000009 | RDKit |
| 0.5969 | RDKit | |
| Molar Refractivity | 122.50740000000003 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7692 | RDKit |
| 0.77 | chempirical lib | |
| Exact Mass | 522.2101119079999 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 |
|---|
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 = 522.55 g/mol. Edit any field — others recompute live.
