Cas no 111509-13-8 (Benzo[a]heptalen-9(5H)-one,6,7-dihydro-2-hydroxy-7-[[(2-hydroxyphenyl)methyl]methylamino]-1,3,10-trimethoxy-,(7S)-)

Benzo[a]heptalen-9(5H)-one,6,7-dihydro-2-hydroxy-7-[[(2-hydroxyphenyl)methyl]methylamino]-1,3,10-trimethoxy-,(7S)- structure
111509-13-8 structure
Product Name:Benzo[a]heptalen-9(5H)-one,6,7-dihydro-2-hydroxy-7-[[(2-hydroxyphenyl)methyl]methylamino]-1,3,10-trimethoxy-,(7S)-
CAS No:111509-13-8
MF:C27H29NO6
MW:463.52226805687
CID:154733
PubChem ID:163854
Update Time:2025-04-19

Benzo[a]heptalen-9(5H)-one,6,7-dihydro-2-hydroxy-7-[[(2-hydroxyphenyl)methyl]methylamino]-1,3,10-trimethoxy-,(7S)- Chemical and Physical Properties

Names and Identifiers

    • Benzo[a]heptalen-9(5H)-one,6,7-dihydro-2-hydroxy-7-[[(2-hydroxyphenyl)methyl]methylamino]-1,3,10-trimethoxy-,(7S)-
    • 2-demethylspeciosine
    • 2-hydroxy-7-[(2-hydroxyphenyl)methyl-methylamino]-1,3,10-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one
    • Benzo[a]heptalen-9(5H)-one,6,7-dihydro-2-hydroxy-7-[[(2-hydroxyphenyl)methyl]methylamino]-1,3,...
    • (7S)-2-hydroxy-7-[(2-hydroxybenzyl)(methyl)amino]-1,3,10-trimethoxy-6,7-dihydrobenzo[a]heptalen-9(5H)-one
    • (S)-6,7-Dihydro-2-hydroxy-7-(((2-hydroxyphenyl)methyl)methylamino)-1,3,10-trimethoxybenzo(a)heptalen-9(5H)-one
    • Benzo(a)heptalen-9(5H)-one, 6,7-dihydro-2-hydroxy-7-(((2-hydroxyphenyl)methyl)methylamino)-1,3,10-trimethoxy-, (S)-
    • Speciocholchine
    • (7S)-2-hydroxy-7-[(2-hydroxyphenyl)methyl-methylamino]-1,3,10-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one
    • 2-Hydroxy-7-{[(2-hydroxyphenyl)methyl](methyl)amino}-1,3,10-trimethoxy-6,7-dihydrobenzo[a]heptalen-9(5H)-one
    • DTXSID20912191
    • CHEMBL497060
    • 111509-13-8
    • Inchi： 1S/C27H29NO6/c1-28(15-17-7-5-6-8-21(17)29)20-11-9-16-13-24(33-3)26(31)27(34-4)25(16)18-10-12-23(32-2)22(30)14-19(18)20/h5-8,10,12-14,20,29,31H,9,11,15H2,1-4H3/t20-/m0/s1
    • InChI Key： GIMKKBXYBJRFFI-FQEVSTJZSA-N
    • SMILES： O(C)C1=C(C(=CC2=C1C1=CC=C(C(C=C1[C@H](CC2)N(C)CC1C=CC=CC=1O)=O)OC)OC)O

Computed Properties

  • Exact Mass: 463.19957
  • Monoisotopic Mass: 463.199
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 7
  • Heavy Atom Count: 34
  • Rotatable Bond Count: 6
  • Complexity: 835
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 1
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 2.3
  • Topological Polar Surface Area: 88.5?2

Experimental Properties

  • Density: 1.32
  • Boiling Point: 747.1°Cat760mmHg
  • Flash Point: 405.6°C
  • Refractive Index: 1.651
  • PSA: 88.46

Benzo[a]heptalen-9(5H)-one,6,7-dihydro-2-hydroxy-7-[[(2-hydroxyphenyl)methyl]methylamino]-1,3,10-trimethoxy-,(7S)- Related Literature

Related Categories

111509-13-8 (Benzo[a]heptalen-9(5H)-one,6,7-dihydro-2-hydroxy-7-[[(2-hydroxyphenyl)methyl]methylamino]-1,3,10-trimethoxy-,(7S)-) Related Products

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