Cas no 26833-86-3 (Isoharringtonine)

Isoharringtonine structure
Isoharringtonine structure
Product Name:Isoharringtonine
CAS No:26833-86-3
MF:C28H37NO9
MW:531.594689130783
CID:261579
PubChem ID:73492
Update Time:2025-04-19

Isoharringtonine Chemical and Physical Properties

Names and Identifiers

    • Isoharringtonine
    • (2R,3S)-2,3-Dihydroxy-2-(3-methylbutyl)butanedioic acid 4-methyl 1-(3-deoxycephalotaxin-3-yl) ester
    • Cephalotaxine,3-[4-methyl (2R,3S)-2,3-dihydroxy-2-(3-methylbutyl)butanedioate]
    • (2R,3S)-2,3-dihydroxy-2-(3-methyl-butyl)-succinic acid 1-((3aR)-2-methoxy-(3arC4,14bc)-1,5,6,8,9,14b-hexahydro-4H-cyclopenta[b][1,3]dioxolo[4',5':4,5]benzo[1,2-d]pyrrolo[1,2-a]azepin-1t-yl) ester 4-methyl ester
    • 4-Methylcephalotaxine 2,3-dihydroxy-2-(3-methylbutyl)butanedioate ester
    • AC1Q5YH8
    • Cephalotaxine, 4-methyl
    • Cephalotaxine, 4-methyl-2,3-dihydroxy-2-(3-methylbutyl)butanedioate (ester), (3-(2R,3S))-
    • iso-harringtonine
    • NSC141634
    • CS-0226965
    • CHEMBL1969433
    • SCHEMBL14698126
    • DTXSID401316729
    • Cephalotaxine, 4-methyl (2R,3S)-2,3-dihydroxy-2-(3-methylbutyl)butanedioate (ester)
    • 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,3S)-2,3-dihydroxy-2-(3-methylbutyl)butanedioate
    • Cephalotaxine, 4-methyl 2,3-dihydroxy-2-(3-methylbutyl)butanedioate (ester), (3(2R,3S))-
    • NSC-141634
    • NSC 141634
    • NCI60_000918
    • Cephalotaxine,3-dihydroxy-2-(3-methylbutyl)butanedioate (ester), [3(2R,3S)]-
    • 26833-86-3
    • Cephalotaxine,3-dihydroxy-2-(3-methylbutyl)butanedioate (ester)
    • O1-(methoxy[?]yl) O4-methyl (2R,3S)-2,3-dihydroxy-2-isopentyl-butanedioate
    • 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, 3S)-2, 3-dihydroxy-2-(3-methylbutyl)butanedioate
    • HY-N9954
    • Cephalotaxine,3-dihydroxy-2-(3-methylbutyl)butanedioate (ester),[3(2R,3S)]-
    • 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
    • InChI Key： CAOHZEUEVKYHPF-XWHOPEMDSA-N
    • SMILES： O(C([C@]([C@@H](C(=O)OC)O)(CCC(C)C)O)=O)[C@@H]1C(=C[C@]23CCCN2CCC2C=C4C(=CC=2[C@@H]31)OCO4)OC

Computed Properties

  • Exact Mass: 531.24700
  • Monoisotopic Mass: 531.247
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 10
  • Heavy Atom Count: 38
  • Rotatable Bond Count: 10
  • Complexity: 939
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 5
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 1.3
  • Topological Polar Surface Area: 124A^2

Experimental Properties

  • Density: 1.2566 (rough estimate)
  • Melting Point: 70.75°C
  • Boiling Point: 610.6°C (rough estimate)
  • Flash Point: 336.3°C
  • Refractive Index: 1.6290 (estimate)
  • PSA: 123.99000
  • LogP: 1.98440

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