Basic information
- CAS
36804-95-2- Standard SMILES
COC(=O)C[C@](O)(CCC(C)C)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4- InChIKey
WRCBXHDQHPUVHW-QKBZBAIHSA-N- Molecular formula
- C28H37NO8
- Average molar mass
- 515.6 g/mol
- Monoisotopic mass
- 515.25191714
Overview
RN given refers to 3(R)-isomer
Names & identifiers
- Preferred name
- Deoxyharringtonine
- IUPAC
- 1-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R)-2-hydroxy-2-(3-methylbutyl)butanedioate
- English name
- Deoxyharringtonine
- Molecular formula
- C28H37NO8
- Molecular weight
- 515.6
Names & synonyms
Deoxyharringtonine36804-95-2DTXSID4013159691-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R)-2-hydroxy-2-(3-methylbutyl)butanedioate1-O-((2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo(11.7.0.02,6.06,10.015,19)icosa-1(20),4,13,15(19)-tetraen-3-yl) 4-O-methyl (2R)-2-hydroxy-2-(3-methylbutyl)butanedioateRefChem:919880DTXCID701745848SCHEMBL146019CHEMBL297877orb1942187NSC142196NSC838173
Show more names
Cephalotaxine, 3-[4-methyl (2R)-2-hydroxy-2-(3-methylbutyl)butanedioate](2R)-2-Hydroxy-2-(methoxycarbonyl)methyl-5-methylhexanoic acid (1S,3aR)-1,5,6,8,9,14bβ-hexahydro-2-methoxy-4H-cyclopenta[a][1,3]dioxolo[4,5-h]pyrrolo[2,1-b][3]benzazepin-1-yl ester
NSC-142196NSC-838173DA-51776HY-133900CS-0135026T82583Cephalotaxine,3-[4-methyl (2R)-2-hydroxy-2-(3-methylbutyl)butanedioate]O~3~-[(2R)-2-Hydroxy-2-(2-methoxy-2-oxoethyl)-5-methylhexanoyl]cephalotaxine
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 104 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 10
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 907
Physicochemical properties
- Boiling point
- 645.8 · 645.8±55.0 °C(Predicted)
- Density
- 1.3 · 1.30±0.1 g/cm3(Predicted)
- pka
- 11.6 · 11.60±0.29(Predicted)
Chemistry & industry
Applications
UsesDeoxyharringtonine is an alkaloid isolated from Cephalotaxus genus with significant anti-leukemic activity[1].
Suppliers1 total
TargetMol中国（陶术生物）15002134094 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…