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Brassinolide
CAS: 72962-43-7 | C28H48O6
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
72962-43-7
Molecular Formula:
C28H48O6
Molecular Mass:
480.69 g/mol
Names and Synonyms:
Brassinolide
6H-Benz[c]indeno[5,4-e]oxepin-6-one, 1-[(1S,2R,3R,4S)-2,3-dihydroxy-1,4,5-trimethylhexyl]hexadecahydro-8,9-dihydroxy-10a,12a-dimethyl-, (1R,3aS,3bS,6aS,8S,9R,10aR,10bS,12aS)-
B-Homo-7-oxaergostan-6-one, 2,3,22,23-tetrahydroxy-, (2α,3α,5α,22R,23R,24S)-
(1R,3aS,3bS,6aS,8S,9R,10aR,10bS,12aS)-1-[(1S,2R,3R,4S)-2,3-Dihydroxy-1,4,5-trimethylhexyl]hexadecahydro-8,9-dihydroxy-10a,12a-dimethyl-6H-benz[c]indeno[5,4-e]oxepin-6-one
Brassinolide
6H-Benz[c]indeno[5,4-e]oxepin-6-one, 1-(2,3-dihydroxy-1,4,5-trimethylhexyl)hexadecahydro-8,9-dihydroxy-10a,12a-dimethyl-, [1R-[1α(1S*,2R*,3R*,4S*),3aβ,3bα,6aβ,8β,9β,10aα,10bβ,12aα]]-
Brassin lactone
Identifiers:
SMILES:
CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C
InChI:
InChI=1S/C28H48O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14-25,29-32H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,22-,23+,24+,25+,27+,28+/m0/s1
Key Properties
Melting Point
274-278 °C @ Solvent: Methanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 | 480.69 g/mol | CAS Common Chemistry |
| 480.6860000000003 g/mol | RDKit | |
| 480.34508925599994 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Brassinolide | CAS Common Chemistry |
| Canonical SMILES | O=C1OCC2C3CCC(C(C)C(O)C(O)C(C)C(C)C)C3(C)CCC2C4(C)CC(O)C(O)CC14 | CAS Common Chemistry |
| InChI | InChI=1S/C28H48O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14-25,29-32H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,22-,23+,24+,25+,27+,28+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IXVMHGVQKLDRKH-KNBKMWSGSA-N | CAS Common Chemistry |
| Melting Point | 274-278 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | Brassinolide | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 107.22 Ų | RDKit |
| LogP | 3.3900000000000015 | RDKit |
| Molar Refractivity | 129.51820000000006 | RDKit |
