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Homoharringtonine
CAS: 26833-87-4 | C29H39NO9
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
26833-87-4
Molecular Formula:
C29H39NO9
Molecular Mass:
545.63 g/mol
Names and Synonyms:
Homoharringtonine
Cephalotaxine, 3-[4-methyl (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate]
Homoharringtonine
Cephalotaxine, 4-methyl (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate (ester)
NSC 141633
Ceflatonin
Myelostat
Omacetaxine mepesuccinate
CGX 635
Synribo
(-)-Homoharringtonine
Identifiers:
SMILES:
COC(=O)C[C@](O)(CCCC(C)(C)O)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4
InChI:
InChI=1S/C29H39NO9/c1-27(2,33)8-5-10-29(34,16-23(31)36-4)26(32)39-25-22(35-3)15-28-9-6-11-30(28)12-7-18-13-20-21(38-17-37-20)14-19(18)24(25)28/h13-15,24-25,33-34H,5-12,16-17H2,1-4H3/t24-,25-,28+,29-/m1/s1
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 | 545.63 g/mol | CAS Common Chemistry |
| 545.6290000000004 g/mol | RDKit | |
| 545.262481828 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)CC(O)(C(=O)OC1C(OC)=CC23N(CCC4=CC=5OCOC5C=C4C12)CCC3)CCCC(O)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C29H39NO9/c1-27(2,33)8-5-10-29(34,16-23(31)36-4)26(32)39-25-22(35-3)15-28-9-6-11-30(28)12-7-18-13-20-21(38-17-37-20)14-19(18)24(25)28/h13-15,24-25,33-34H,5-12,16-17H2,1-4H3/t24-,25-,28+,29-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HYFHYPWGAURHIV-JFIAXGOJSA-N | CAS Common Chemistry |
| Name | Homoharringtonine | CAS Common Chemistry |
| Heavy Atom Count | 39 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 123.99000000000002 Ų | RDKit |
| LogP | 2.5807 | RDKit |
| Molar Refractivity | 139.2515999999999 | RDKit |
