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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
Names and Synonyms:
Bruceantin
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)-
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)]-
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)-
2H-3,11c-(Epoxymethano)phenanthro[10,1-bc]pyran, picras-3-en-21-oic acid deriv.
Bruceantin
NSC 165563
(-)-Bruceantin
NCI 165563
Identifiers:
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:
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
Key Properties
Melting Point
225-226 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 548.59 g/mol | CAS Common Chemistry |
| 548.5850000000003 g/mol | RDKit | |
| 548.2257619719999 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 |
| Molar Refractivity | 131.6474 | RDKit |
