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Molecule
Harringtonine
CAS: 26833-85-2 · C28H37NO9
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 26833-85-2
- Molecular Formula
- C28H37NO9
- Molecular Mass
- 531.60 g/mol
Identifiers
CAS Registry Number
26833-85-2
SMILES
COC(=O)C[C@](O)(CCC(C)(C)O)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4
InChI Key
HAVJATCHLFRDHY-KSZYUSJVSA-N
InChI
InChI=1S/C28H37NO9/c1-26(2,32)8-9-28(33,15-22(30)35-4)25(31)38-24-21(34-3)14-27-7-5-10-29(27)11-6-17-12-19-20(37-16-36-19)13-18(17)23(24)27/h12-14,23-24,32-33H,5-11,15-16H2,1-4H3/t23-,24-,27+,28-/m1/s1
Names and Synonyms
- Harringtonine Common Name
- Cephalotaxine, 3-[4-methyl (2R)-2-hydroxy-2-(3-hydroxy-3-methylbutyl)butanedioate] Synonym
- Harringtonine Synonym
- Cephalotaxine, 4-methyl 2-hydroxy-2-(3-hydroxy-3-methylbutyl)butanedioate (ester), [3(R)]- Synonym
- Cephalotaxine, 4-methyl (2R)-2-hydroxy-2-(3-hydroxy-3-methylbutyl)butanedioate (ester) Synonym
- 4H-Cyclopenta[a][1,3]dioxolo[4,5-h]pyrrolo[2,1-b][3]benzazepine, cephalotaxine deriv. Synonym
- Harringtonin Synonym
- 2′R-Harringtonine Synonym
- NSC 124147 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 531.60 g/mol | CAS Common Chemistry |
| 531.6020000000004 g/mol | RDKit | |
| 531.602 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)CC(O)(C(=O)OC1C(OC)=CC23N(CCC4=CC=5OCOC5C=C4C12)CCC3)CCC(O)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C28H37NO9/c1-26(2,32)8-9-28(33,15-22(30)35-4)25(31)38-24-21(34-3)14-27-7-5-10-29(27)11-6-17-12-19-20(37-16-36-19)13-18(17)23(24)27/h12-14,23-24,32-33H,5-11,15-16H2,1-4H3/t23-,24-,27+,28-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HAVJATCHLFRDHY-KSZYUSJVSA-N | CAS Common Chemistry |
| Name | Harringtonine | CAS Common Chemistry |
| Heavy Atom Count | 38 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 123.99000000000002 Ų | RDKit |
| 123.99 Ų | RDKit | |
| 123.76 Ų | chempirical lib | |
| LogP | 2.190599999999999 | RDKit |
| 2.1906 | RDKit | |
| Molar Refractivity | 134.63459999999995 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6429 | RDKit |
| 0.64 | chempirical lib | |
| Exact Mass | 531.2468317639999 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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40
20
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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 = 531.60 g/mol. Edit any field — others recompute live.
