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26833-86-3

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Basic Information
CAS No.: 26833-86-3
Name: Isoharringtonine
Molecular Structure:
Molecular Structure of 26833-86-3 (Isoharringtonine)
Formula: C28H37 N O9
Molecular Weight: 531.66
Synonyms: Cephalotaxine,4-methyl (2R,3S)-2,3-dihydroxy-2-(3-methylbutyl)butanedioate (ester) (9CI);Cephalotaxine, 4-methyl 2,3-dihydroxy-2-(3-methylbutyl)butanedioate (ester),[3(2R,3S)]-; Isoharringtonine (8CI); NSC 141634
Density: 1.35g/cm3
Melting Point: 70.75°C
Boiling Point: 632.5°Cat760mmHg
Flash Point: 336.3°C
Safety: Poison by ingestion, subcutaneous, and intraperitoneal routes. When heated to decomposition it emits toxic fumes of NOx.
PSA: 123.99000
LogP: 1.98440
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Chemistry

Empirical Formula of Isoharringtonine (CAS NO.26833-86-3): C28H37NO9
Molecular Weight: 531.5947 g/mol
Index of Refraction: 1.607
Density: 1.35 g/cm3
Flash Point: 336.3 °C
Enthalpy of Vaporization: 98.3 kJ/mol
Boiling Point: 632.5 °C at 760 mmHg
Vapour Pressure: 7.21E-17 mmHg at 25 °C
Structure of Isoharringtonine (CAS NO.26833-86-3):
                         
Canonical SMILES: CC(C)CCC(C(C(=O)OC)O)(C(=O)OC1C2C3=CC4=C(C=C3CCN5C2(CCC5)C=C1OC)OCO4O
Isomeric SMILES: CC(C)CC[C@@]([C@@H](C(=O)OC)O)(C(=O)O[C@H]1[C@H]2C3=CC4=C(C=C3CCN5[C@@]2(CCC5)C=C1OC)OCO4)O
InChI: InChI=1S/C28H37NO9/c1-16(2)6-9-28(33,24(30)25(31)35-4)26(32)38-23-21(34-3)14-27-8-5-10-29(27)11-7-17-12-19-20(37-15-36-19)13-18(17)22(23)27/h12-14,16,22-24,30,33H,5-11,15H2,1-4H3/t22-,23-,24-,27+,28-/m1/s1
InChIKey: CAOHZEUEVKYHPF-XWHOPEMDSA-N

Toxicity Data With Reference

1.    

orl-mus LD50:27,950 µg/kg

     NCISP*    National Cancer Institute Screening Program Data Summary, Developmental Therapeutics Program, Bethesda, MD 20205 JAN86 .
2.    

ipr-mus LD50:47,930 µg/kg

     NCISP*    National Cancer Institute Screening Program Data Summary, Developmental Therapeutics Program, Bethesda, MD 20205 JAN86 .
3.    

scu-mus LD50:26,110 µg/kg

     NCISP*    National Cancer Institute Screening Program Data Summary, Developmental Therapeutics Program, Bethesda, MD 20205 JAN86 .

Safety Profile

Poison by ingestion, subcutaneous, and intraperitoneal routes. When heated to decomposition Isoharringtonine (CAS NO.26833-86-3) emits toxic fumes of NOx.

Specification

 Isoharringtonine , its cas register number is 26833-86-3. It also can be called Cephalotaxine, 4-methyl (2R,3S)-2,3-dihydroxy-2-(3-methylbutyl)butanedioate (ester) (9CI) ; and 4-Methylcephalotaxine 2,3-dihydroxy-2-(3-methylbutyl)butanedioate ester .