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Molecule
Bruceantin
CAS: 41451-75-6 · C28H36O11
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 41451-75-6
- Molecular Formula
- C28H36O11
- Molecular Mass
- 548.59 g/mol
Identifiers
CAS Registry Number
41451-75-6
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)/C=C(C)C(C)C)[C@@H]24
InChI Key
IRQXZTBHNKVIRL-GOTQHHPNSA-N
InChI
InChI=1S/C28H36O11/c1-11(2)12(3)7-17(30)39-20-22-27-10-37-28(22,25(35)36-6)23(33)19(32)21(27)26(5)9-15(29)18(31)13(4)14(26)8-16(27)38-24(20)34/h7,11,14,16,19-23,31-33H,8-10H2,1-6H3/b12-7+/t14-,16+,19+,20+,21+,22+,23-,26-,27+,28-/m0/s1
Names and Synonyms
- Bruceantin Common Name
- Picras-3-en-21-oic acid, 15-[[(2E)-3,4-dimethyl-1-oxo-2-penten-1-yl]oxy]-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxo-, methyl ester, (11β,12α,15β)- Synonym
- Picras-3-en-21-oic acid, 15-[(3,4-dimethyl-1-oxo-2-pentenyl)oxy]-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxo-, methyl ester, [11β,12α,15β(E)]- Synonym
- Picras-3-en-21-oic acid, 15-[[(2E)-3,4-dimethyl-1-oxo-2-pentenyl]oxy]-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxo-, methyl ester, (11β,12α,15β)- Synonym
- 2H-3,11c-(Epoxymethano)phenanthro[10,1-bc]pyran, picras-3-en-21-oic acid deriv. Synonym
- Bruceantin Synonym
- NSC 165563 Synonym
- (-)-Bruceantin Synonym
- NCI 165563 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 548.59 g/mol | CAS Common Chemistry |
| 548.5850000000003 g/mol | RDKit | |
| 548.585 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Bruceantin | CAS Common Chemistry |
| Canonical SMILES | O=C(OC1C(=O)OC2CC3C(=C(O)C(=O)CC3(C)C4C(O)C(O)C5(OCC24C15)C(=O)OC)C)C=C(C)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C28H36O11/c1-11(2)12(3)7-17(30)39-20-22-27-10-37-28(22,25(35)36-6)23(33)19(32)21(27)26(5)9-15(29)18(31)13(4)14(26)8-16(27)38-24(20)34/h7,11,14,16,19-23,31-33H,8-10H2,1-6H3/b12-7+/t14-,16+,19+,20+,21+,22+,23-,26-,27+,28-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IRQXZTBHNKVIRL-GOTQHHPNSA-N | CAS Common Chemistry |
| Melting Point | 225-226 °C | CAS Common Chemistry |
| Name | Bruceantin | CAS Common Chemistry |
| Heavy Atom Count | 39 | 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 | 1.1531000000000002 | RDKit |
| 1.1531 | RDKit | |
| Molar Refractivity | 131.6474 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 548.2257619719999 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 = 548.59 g/mol. Edit any field — others recompute live.
